The Crystal Structure of 1-[2-(furan-2-yl)-6-methyl-1,2,3,4-tetrahydroquinolin-4-yl]Pyrrolidin-2-one

Abstract  

The title compound, C₁₈H₂₀N₂O₂, a potential pharmaceutical agent, crystallizes in the monoclinic P2₁/n space group with unit cell parameters a = 11.157 (7) ?, b = 8.776 (6) ?, c = 16.460 (11) ?, β = 103.08 (3)°. The tetrahydroquinoline ring system formed by the fusion of the benzene ring and the piperidine ring via two carbon atoms is coplanar, with the later adopting a sofa conformation. The pyrrolidine group in position 4 adopts an envelope conformation. Dimers related by inversion centers and linked by hydrogen bonds of the type N–H···O form cycles described by the graph set R₂²(16). Additionally, the dimers connect through weak hydrogen bonds of the type C–H···O with graph set C(10) to form chains extending along [001].     

Synthesis and Crystal Structure of 1-Propionyl-3,6-bis (4-trifluoromethyl-phenyl)-1,4-dihydro-1,2,4,5-tetrazine

Abstract  

1-Propionyl-3,6-bis(4-trifluoromethyl-phenyl)-1,4-dihydro-1,2,4,5-tetrazine was prepared and its structure was determined by X-ray diffraction. Crystallization occurs in the monoclinic space group P2₁/c with a = 9.570 (2) ?, b = 12.273 (2) ?, c = 16.641 (3) ?; β = 103.75 (1)°; and Z = 4. The structure was solved by direct methods and refined to an R value of 0.0318. The central six-membered ring of the title compound has a boat conformation and is not homoaromatic.     

Synthesis and crystal structure of 7,9-dideacetyl-1-deoxybaccatinVI

7,9-dideacetyl-1-deoxybaccatinVI was synthesized from 1-deoxybaccatinVI and its crystal structure was determined by X-ray crystallographic techniques. The compound (C₃₃H₄₂O₁₁·2CH₄O) crystallizes into monoclinic space group P2₁ with unit cell parameters: a=8.654(17) ?, b=16.470(5) ?, c=12.671(3) ?, β=97.63(2)°, and Z=2. The X-ray results demonstrated that the reaction of 7,9,10-Trideacetyl-1-deoxy-baccatinVI with Ac₂O in tetrahydrofuran, using CeCl₃ as catalyst, yielded monoacetylated product 7,9-dideacetyl-1-deoxy baccatinVI. In the structure, the six-membered A ring exhibits boat conformation, the eight-membered B ring adopts boat-chair conformation, and the six-membered C ring exhibits sofa conformation.     

Spectroscopic Studies and Crystal Structure of 1-(Morpholino (Phenyl) Methyl) Pyrrolidine-2,5-Dione

Abstract  

A new mannich base 1-(morpholino(phenyl)methyl)pyrrolidine-2,5-dione formed by the direct condensation of morpholine, succinimide and benzaldehyde has been synthesized. The structure of this mannich base has been elucidated on the basis of micro elemental analysis, IR, ¹H NMR, ¹³C NMR, UV–Visible Techniques and Mass. The crystal structure of the title compound C₁₅ H₁₈ N₂ O₃ was determined. It crystallizes in the triclinic system, space group P − 1, with a = 8.8122(13) ?, b = 9.2794(14) ?, c = 9.814 (3) ?, α = 107.154(9)°, β = 97.936(9)°, γ = 110.197(7)°,V = 693.4(2) ?³, D _x  = 1.314 Mg/m³. The structure was solved by the full-matrix least squares on F² and had a refined R value of 0.0486 for 8567 observed reflections. The six membered heterocyclic ring of the morpholino moiety adopts a chair conformation. The crystal structure is stabilized by weak intermolecular C–H···O interactions that link the molecules into inversion dimers.     

An X-ray Crystallographic Study of the Related Triazenes, 1,4-Di[(<Emphasis Type="Italic">E</Emphasis>)-2-(2-nitrophenyl)-1-diazenyl]piperazine and Methyl 4-{(E)-2-(4-methylpiperazino)-1-diazenyl}benzoate

Abstract The crystal structures of methyl 4-{(E)-2-(4-methylpiperazino)-1-diazenyl}benzoate (2a) and 1,4-di[(E)-2-(2-nitrophenyl)-1-diazenyl]piperazine (3a) have been determined by single crystal X-ray diffraction analysis. The bis-triazene (3a) adopts an unusual pseudo-boat conformation in the piperazine ring, with a dihedral angle of 52.20(0.06)° between the two planes defined within the piperazine ring. The crystal structures of 2a and 3a are compared with the structure of the triazene (4) and the closely related bis-triazene (5). The piperazine ring of 2a adopts a typical chair conformation, whereas the piperazine ring of 3a adopts an unusual boat conformation. Crystal data: 2a C₁₃H₁₈N₄O₂, monoclinic, space group P2₁ /n, a = 13.849(3) ?, b = 6.577(1) ?, c = 14.904(3) ?, α = 90°, β = 96.098(3)°, γ = 90° and V = 1,349.8(4) ?³, for Z = 4. 3a C₁₆H₁₆N₈O₄, triclinic, space group P-1, a = 7.6066(6) ?, b = 8.3741(7) ?, c = 14.507(1) ?, α = 78.673(1)°, β = 81.877(1)°, γ = 73.445(1)° and V = 865.0(1) ?³, for Z = 2. Index abstract The crystal structures of methyl 4-{(E)-2-(4-methylpiperazino)-1-diazenyl}benzoate (2a) and 1,4-di[(E)-2-(2-nitrophenyl)-1-diazenyl]piperazine (3a) have been determined by single crystal X-ray diffraction analysis.     

Synthesis and the Crystal Structure of (<Emphasis Type="Italic">E</Emphasis>)-2-(7-(3-(Thiophen-2-yl)acrylamido)-2,3-dihydro-5-oxobenzo[e][1,4]oxazepin-1(5H)-yl)ethyl acetate

Abstract  

Details of the synthesis and crystal structure determination of (E)-2-(7-(3-(thiophen-2-yl)acrylamido)-2,3-dihydro-5-oxobenzo[e][1,4]oxazepin-1(5H)-yl)ethyl acetate are presented. The compound crystallizes in the triclinic P−1 space group (a = 8.3377(17), b = 9.792(2), c = 12.469(3) ?, α = 96.39(3)°, β = 108.50(3)°, γ = 97.68(3)°, V = 943.9(3) ?³, Z = 2). Interesting features of the structure include intermolecular hydrogen bonding between the amide proton on one molecule and the carbonyl oxygen of the dihydrooxazepinone ring on an adjacent molecule, the boat conformation of the dihydrooxazepinone ring, and π-π stacking between thiophene and phenyl rings on adjacent molecules with a distance between centroids of 3.79(2) ?.     

Structures of Two (<Emphasis Type="Italic">E</Emphasis>)-3-Substituted Cinnamoylbenzotriazole 1-Oxides

Abstract  

The molecule of (E)-3-(3-MeOC₆H₄CH=CHCO)-benzotriazole 1-oxide, 2, has a very near planar structure, while the 2-nitrophenyl ring is rotated out of the plane of the remaining atoms in (E)-3-(2-O₂NC₆H₄CH=CHCO)-benzotriazole 1-oxide, 1. The nitrogen oxide bond lengths in 1 and 2 are 1.258 (6) and 1.2683 (15) ?, respectively, and are in the region found for related compounds. There are no strong intermolecular hydrogen-bonds in either compound, instead there are weak C–H···O intermolecular hydrogen-bonds and π···π stacking interactions in 1, and C–H···O, C–H···π, and π···π stacking interactions in 2. Different three-dimensional arrays are generated in each case. Compound 1 crystallises in the orthorhombic space group Pna2₁, with a = 25.061 (2) ?, b = 3.6997 (2) ?, c = 14.2623 (12) ? and Z = 4. Compound 2 crystallises in the triclinic space group P-1, with a = 5.7297 (3) ?, b = 10.8440 (6) ?, c = 11.4965 (6) ?, α = 89.689 (3)°, β = 76.019 (3)°, γ = 75.047 (3)°, Z = 2.     

Crystal Structure of 4-Bromo-3,4-Dichloro-1-(1-Morpholinyl)-1-(Decylsulfanyl)-2-Nitro-Buta-1,3-Diene

Abstract  

The compound 4-bromo-3,4-dichloro-1-(1-morpholinyl)-1-(decylsulfanyl)-2-nitro-buta-1,3-diene was synthesized from the reaction of 4-bromo-1,3,4-trichloro-1-(decylsulfanyl)-2-nitro-buta-1,3-diene with morpholine and characterized by elemental analysis, IR spectrum, UV spectra, ¹H NMR,¹³C NMR and X-ray single crystal determination. In the title compound, C₁₈H₂₉BrCl₂N₂O₃S, crystallizes in the monoclinic space group P2₁/c, a = 15.8326(4) Å, b = 8.9915(10) Å, c = 16.7528(5) Å, β = 100.808(10)°, V = 2,342.6(3) Å³, Z = 4, R ₁ = 0.0590 and wR ₂ = 0.0940. The morpholine ring adopts a chair conformation. The morpholine ring and the butadiene group are inclined at an angle of 113.4 (1)°. The butadiene unit is not planar as can be expected if the two double bonds are fully conjugated.     

5-Pyridine 4-yl-3H-(1,3,4) Oxadiazole-2 Thione Hydrochloride Monohydrate, (I), and 4 [5-Ethylsulfanyl)-(1,3,4) Thiadiazole-2-yl]-Pyridinium Perchlorate, (II)

Abstract  

The title compounds C₇H₈ClN₃O₂S, (I), and C₉H₁₀ClN₃O₄S_2, (II), both crystallize in monoclinic space group P2₁ /c with unit cell parameters (I) a = 7.9402(7), b = 10.6312(9), c = 11.7626(10), ?, β = 99.271(5)°, Z = 4 and (II) a = 5.1439(2), b = 9.0636(4), c = 27.1814 (7), ?, β = 95.116(2)°, Z = 4. In (I) the molecule consists of a 5-pyridine-4-yl group bonded to the carbon atom at the 5 position of (1, 3, 4) oxadiazole-2 thione hydrochloride monohydrate. The angle between the mean planes of the oxadiazole and pyridine rings is 9.6(6)°. Crystal packing in (I) is stabilized by strong N–H···O hydrogen bonds in concert with a solvent water molecule and weak O–H···Cl, O–H···S, N–H···Cl intermolecular interactions. The crystal structure of compound (II) consists of 4 [5-ethylsulfanyl)-(1, 3, 4) thiadiazole-2-yl]-pyridinium perchlorate, (C₉H₁₀N₃S₂)⁺(ClO₄)⁻, cation–anion pairs, containing strong intermolecular N–H···O hydrogen bonds and weak C–H···O and N–H···O intermolecular interactions operating between the ionic species that form a cooperative hydrogen-bonded, infinite chain O–H···O–H···O–H network which generates a sheet motif structure in the unit cell. It is also supported by weak intermolecular Cg···Cg π–π and Cl–O···Cg π-ring interactions which gives additional support to molecular packing stability in the unit cell. Geometry optimized MOPAC AM1 computational calculations on each compound provides support to the structural features in their respective crystal structures.     

Synthesis,Spectroscopic Studies and X-ray Analysis of (<Emphasis Type="Italic">E</Emphasis>)-2-(2-Fluorophenyl)-3-(6-Nitrobenzo[d][1,3]dioxol-5-yl) Acrylic Acid

Abstract  

In the solid-state structure of the title compound, C₁₆H₁₀FNO₆, the configuration about the C=C double bond is E. The compound crystallized in the triclinic system, having space group P-1 with unit cell dimensions a = 5.829(10) ?, b = 8.801(16) ?, c = 13.543(3) ?, α = 87.753(15)°, β = 81.945(15)°, γ = 86.342(14)°. The structure of the molecule is V-shaped and in the crystal the molecules are linked to form inversion dimers connected by pairs of C–H···O hydrogen bonds.     

The Synthesis and Crystal Structure of (4α,8β,13β,16β)-13-Methyl-16,18-diol-17-Norkaurane: A Simultaneous Reduction Product of Isosteviol

Abstract  

(4α,8β,13β,16β)-13-methyl-16,18-diol-17-norkaurane was synthesized by esterification and reduction of isosteviol, respectively. The structure of the title compound was established by spectral analysis and X-ray diffraction studies. The compound crystallizes in the orthorhombic space group P2₁2₁2₁ with unit cell parameters: a = 7.3705 (14) ?, b = 13.508 (3) ?, c = 20.139 (4) ?, V = 2005.1 (7) ?³, Z = 4. The conformation of rings A and B is chair, whereas the conformation of ring C is unsymmetrical distorted chair. The stereochemistry of the A/B and B/C ring junctions is trans, while the five-membered ring D adopts an envelope conformation.     

Synthesis and Crystal Structure of 5-[2-(6-bromonaphthalenyloxymethyl)]-3-(4-morpholinomethyl)-1,3,4-oxadiazole-2(3<Emphasis Type="Italic">H</Emphasis>)-thione

Abstract  The title compound, C₁₈H₁₈BrN₃O₃S, a derivative of 1,3,4-oxadiazole, crystallizes in the triclinic space group P-1 with unit cell parameters a = 6.8731(3), b = 8.9994(4), c = 15.7099(6) ?, α = 92.779(3)°, β = 130.575(3)°, γ = 107.868(4)°, Z = 2. The dihedral angle between the mean planes of the planar naphthyl and morpholine (chair) rings with the planar oxadiazol ring is 50.1(8) and 76.8(6)°, respectively. The planar naphthyl ring is twisted 52.2(5)° with the mean plane of the morpholine ring. A group of four intermolecular close contacts are observed between a bromine atom and hydrogen atoms from the closely packed naphthyl, morpholine and oxy–methyl groups in the unit cell. These molecular interactions in concert with an additional series of π–π stacking interactions that occur between the center of gravity of the two 6-membered rings of the naphthalene group influence the twist angles of each of these three groups. A MOPAC AM1 calculation of the conformation energy of the crystal structure [226.0128(9) kcal] compared to that of the minimum energy structure after geometry optimization [29.9744(1) kcal] reveals a significantly reduced value. The twist angles of the three groups above also change after the AM1 calculation giving support to the influence of both intermolecular C–H···Br short-range interactions and Cg π–π stacking interactions on these angles which therefore play a role in stabilizing crystal packing. Graphical Abstract  Crystal structure of 5-{[(6-bromonaphthalen-2-yl)oxy]methyl}-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2(3H)-thione, C₁₈H₁₈BrN₃O₃S, is reported and its geometric and packing parameters described and compared to a MOPAC computational calculation. Electronic supplementary material  The online version of this article (doi:) contains supplementary material, which is available to authorized users.     

X-Ray Crystal Structure of Phyllostin,a Metabolite Produced by <Emphasis Type="Italic">Phyllosticta cirsii</Emphasis>, a Potential Mycoherbicide of <Emphasis Type="Italic">Cirsium arvense</Emphasis>

Abstract  

The X-ray crystal structure of phyllostin (8-hydroxy-3-methyl-2-oxo-2,3,4a,5,8,8a-hexahydro-benzo[1,4]dioxine-6-carboxylic acid methyl ester) is reported. Phyllostin was recently and for the first time isolated, together with phytotoxin phyllostoxin and the phyllostictines A–D, from the culture filtrates of Phyllosticta cirsii, a fungal pathogen isolated from diseased Cirsium arvense leaves and evaluated as biocontrol agent of this noxious perennial weed. Phyllostin crystallizes in the monoclinic space group P2₁ with unit cell parameters: a = 8.371(2), b = 7.026(1), c = 9.918(1) ?, β = 92.013(8)°, Z = 2. The final refinement converged to R1 = 0.0530 for 1026 observed reflections having I > 2σ(I). In the molecule two trans joined six-membered rings are present. The cyclohexene ring adopts a half-chair conformation. The 2-oxo-1,4-dioxan ring adopts a distorted half-chair conformation. The relative stereochemistry of the four chiral centers turns out to be 3R,4aS,8R,8aS. In the crystal packing molecules form infinite chains through O–H···O intermolecular hydrogen bonds. Chains run along the crystallographic a axis forming layers of molecules stacking in the [0 1 0] direction.     

Crystal Structure of 3-(4-Methoxy-benzylidene)-isothiochroman-4-one

Abstract  

The title compound, 3-(4-methoxy-benzylidene)-isothiochroman-4-one (C₁₇H₁₄O₂S) was prepared from the reaction of isothiochroman-4-one with benzaldehyde in the presence of small amount of HCl. The structure of the synthesised compound was determined by IR, ¹H NMR and X-ray crystallography. The structure was solved in monoclinic, space group P2₁/n with a = 3.9773 (7) Å, b = 10.918 (2) Å, c = 30.609 (6) Å, β = 90.615 (3)°, V = 1329.1 (4) Å³, Z = 4 and with R _int = 0.047. The bicyclic ring of isothiochroman-4-one moiety does not adopt a planar geometry. The molecular conformation is stable via C10–H···O1 and C16–H···S1 intramolecular hydrogen-bonding interactions. These contacts involve molecules in an extended two-dimensional sheet to the bc plane.     

6-Chlorothieno[2,3-<Emphasis Type="Italic">e</Emphasis>]-1,4,2-dithiazine-3(2<Emphasis Type="Italic">H</Emphasis>)-thione-1,1-dioxide,Ammonium Salt Sesquihydrate: Synthesis,Crystal Structure and Density Functional Calculations

Abstract  

The title compound crystallizes in the monoclinic space group C2/c space group, with unit cell dimensions of a = 15.6684(3) ?, b = 7.3974(2) ?, c = 21.2669(5) ?; β = 106.7770(10)° (Z = 8). In the title compound, NH₄ ⁺·C₅HClNO₂S₄ ^–·1.5 H₂O, the 1,4,2-dithiazine ring adopts a distorted half-chair conformation. The structure displays several cooperative intermolecular N/O–H···N/O/S hydrogen-bonding interactions, giving rise to a two-dimensional layers packing motif. The layers are built up from seven component entities formed via extensive intermolecular N/O–H···N/O/S hydrogen bonds involving 6-chlorothieno[2,3-e]-1,4,2-dithiazine-3(2H)-thione-1,1-dioxide anions, ammonium cations and water molecules. The geometry of the title compound was fully optimized using a Density functional B3LYP/6-31G(d) and B3LYP/6-31+G(d) methods and the results were consistent with experimental values. The binding energy and associated basis set superposition as well as the thermodynamic quantities were calculated.     

Synthesis,Characterization, Crystal and Molecular Structure Analysis of 2,6-Dimethyl-3-acetyl-5-carbomethoxy-4-(3-nitrophenyl)-1,4-dihydropyridine

Abstract  A novel unsymmetrical dihydropyridine, possessing carboxymethyl and carbomethoxy groups at C(3) and C(5), respectively, has been produced using a modified Hantzsch synthesis, under solvent free conditions, in a domestic microwave oven. The product obtained was characterized by spectroscopic techniques and finally confirmed by X-ray diffraction studies. The title compound C₁₇H₁₈N₂O₅ crystallizes in the monoclinic system in the space group P2₁/c with cell parameters a = 12.860(2) ?, b = 7.4950(6) ?, c = 16.734(3) ?, β = 94.436(3)°, Z = 4 and V = 1608.1(4) ?³. The 1,4-dihydropyridine ring in the structure is in a flattened boat conformation. The molecule possesses a chiral center at C4. The 3-nitrophenyl ring is nearly orthogonal to the 1,4-dihydropyridine ring. The carbonyl groups at C3 and C5 are oriented in −antiperiplanar and +synperiplanar conformations, respectively. The structure exhibits both inter and intramolecular hydrogen bonds of the type N–H···O and C–H···O. Index Abstract  A novel unsymmetrical dihydropyridine, possessing carboxymethyl and carbomethoxy groups at C(3) and C(5) respectively, has been produced using a modified Hantzsch synthesis, under solvent free conditions, in a domestic microwave oven. The product obtained was characterized by spectroscipic techniques and finally confirmed by X-ray diffraction studies. The title compound C₁₇H₁₈N₂O₅ crystallizes in the monoclinic system in the space group P2_1/c with cell parameters a  =  12.860(2) ?, b  =  7.4950(6) ?, c  =  16.734(3) ?, β = 94.436(3)°, Z = 4 and V = 1608.1(4) ?³. The 1,4-dihydropyridine ring in the structure is in a flattened boat conformation. The molecule possesses a chiral center at C(4). The 3-nitrophenyl ring is nearly orthogonal to the 1,4-dihydropyridine ring. The carbonyl groups at C(3) and C(5) are oriented in −antiperiplanar and +synperiplanar conformations respectively. The structure exhibits both inter and intramolecular hydrogen bonds of the type N–H···O and C–H···O.

Synthesis and Crystal Structures of 3,3,6,6-tetramethyl-9-(2,4-dichlorophenyl)-3,4,6,7,9,10-hexahydro-2H,5H-acridine-1,8-dione and 3,3,6,6-tetramethyl-9,10-di(4-methoxyphenyl)-3,4,6,7,9,10-hexahydro-2H,5H-acridine-1,8-dione

The title compounds 3,3,6,6-tetramethyl-9-(2,4-dichlorophenyl)-3,4,6,7,9,10-hexahydro-2H,5H-acridine-1,8-dione 1 (C₂₃H₂₅Cl₂NO₂, Mr = 418.34) and 3,3,6,6-tetramethyl-9,10-di(4-methoxy-phenyl)-3,4,6,7,9,10-hexahydro-2H,5H-acridine-1,8-dione 2 (C₃₁H₃₅NO₄, Mr = 485.60) were synthesized and crystallized. The crystals of compound 1 are monoclinic, space group P2₁/c, a = 9.826(3), b = 19.866(5), c = 11.471(3) ?, β = 111.929(4)°, Z = 4, V = 2077(1) ?³; The compound 2 crystallizes in space group P2₁/c, with cell parameters a = 12.089(2), b = 11.447(2), c = 19.742(3) ?, β = 101.00(1)°, V = 2681.8(8) ?³ and D _calc = 1.203 g/cm³ for Z = 4. X-ray analysis reveals that atoms C(1), C(6), C(7), C(8), C(13) and N(1) form a 1,4-dihydropyridine ring in compound 1, which adopts half-chair conformation. In compound 2 the atoms C(1), C(6), C(7), C(8), C(13) and N form a 1,4-dihydropyridine ring which adopts boat conformation. In addition, the two outer six-membered rings display half-chair conformations in the crystal structures 1 and 2.     

X-ray structure analysis of 1-(4-bromophenyl)-3-(4-chlorophenyl)-prop-2-en-1-one

The title compound crystallizes in the monoclinic space group P2₁/c with unit cell parameters a = 15.6239(15) ?, b = 14.0537(14) ?, c = 5.8396(5) ?, β = 92.666(3)°, V = 1280.8 (2) ?³, and Z = 4. The final reliability index is 0.0538 for 2921 observed reflections. Two phenyl rings of the title molecule are not coplanar, with a dihedral angle of 46.3(0)°. The molecular planarity of this substituted chalcone is strongly affected by the 4′-bromo group. The crystal cohesion is accentuated by π···π, C–H···Br interactions and R₃ ¹ (11) hydrogen bond.     

3-Methyl-3a,4-Dihydro-3H-Thiochromeno[4,3-c]isoxazol

Abstract  The crystal structure of the title compound, C₁₁H₁₁NOS, was determined by an X-ray diffraction analysis. The compound crystallizes in the monoclinic space group P2₁/c with cell parameters a = 10.533(2) ?, b = 12.7826(19) ?, c = 7.6491(17) ?, β = 107.997(17)^°, V = 979.5(3) ?³ and Z = 4. The S containing heterocycle adopts a sofa conformation, whereas the 5-membered ring adopts an envelope conformation. The crystal packing is characterized by weak C–H···N contacts and π-stacking interactions. Graphical Abstract  The title compound, 3-methyl-3a,4-dihydro-3H-thiochromeno[4,3-c]isoxazol was synthesized by an 1,3 dipolar cycloaddition reaction and its crystal structure determined. Single crystal X-ray diffraction analysis reveals that the aromatic 6-membered ring is planar, whereas the ring containing the S atom adopts a sofa conformation and the 5-membered ring an envelope conformation. The methyl group is in an equatorial position.      

Synthesis,Characterization and Crystal Structure of 4,5-Bis(Cyclohexanecarbonylthio)-1,3-dithiolane-2-thione Crystal

Abstract  

A new crystal of 4,5-bis(cyclohexanecarbonylthio)-1,3-dithiolane-2-thione has been prepared at room temperature and characterized by elemental analysis, UV–Vis–NIR absorption spectrum and X-ray single crystal determination. The complex crystallized in triclinic space group P-1 with unit cell dimensions a = 5.37370(10) ?, b = 12.8618(2) ?, c = 15.2481(2) ?, α = 74.8530(10)°, β = 80.6000(10)°, γ = 85.9550(10)°, V = 1003.18(3) ?³, Z = 2, D _x = 1.3861(1) g cm⁻³. The X-ray structure determination revealed that the crystal is centered-symmetrical and the molecules form dimers with a long intermolecular S···S interaction in the crystal.