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1.
Krištof Kranjc Amadej Juranovič Marijan Kočevar Franc Perdih 《Journal of chemical crystallography》2012,42(5):443-449
Abstract
The compounds methyl 3-(benzoylamino)-6-methyl-2-oxo-2H-pyran-5-carboxylate (1), C15H13NO5, and N-[5-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-2H-pyran-3-yl]benzamide (2), C21H19NO5, crystallize as a centrosymmetric hydrogen-bonded dimer facilitated by N–H···O interactions involving the amide and carbonyl moiety of the lactone group of adjacent molecules. Supramolecular aggregation in 1 is controlled by a combination of π–π interactions [centroid–centroid distance = 4.0745(11) ?] and weak C–H···O hydrogen bonding between the phenyl ring of the benzoylamino group and the carbonyl atom of the methoxycarbonyl group and in 2 by a combination of π–π interactions [centroid–centroid distance = 4.0699(8) and 4.1556(10) ?], weak C–H···O interactions between the methoxy substituents of the adjacent dimethoxyphenyl group and weak C–H··· π interactions. 相似文献2.
Núbia Boechat M?nica M. Bastos Lindalva C. Maciel Warner B. Kover Solange M. S. V. Wardell James L. Wardell 《Journal of chemical crystallography》2011,41(6):874-879
Abstract
The compounds, N-{2-[(5-amino-1,3,4-thiadiazol-2-yl)difluoromethyl]-4-chlorophenyl}acetamide (1: X = Cl) and N-{2([(5-amino-1,3,4-thiadiazol-2-yl)difluoromethyl]-4-bromo-phenyl}acetamide (1: X = Br), are isostructural. The molecules are near ‘‘V’’ shaped with the angles between the two aromatic planes ca. 84° in each case. The various intermolecular interactions, namely N–H···O, N–H···N, N–H···F, and C–H···N hydrogen bonds and C–H···π, C–Cl···π and C–O···π interactions, generate 3-D arrays. Compound (1: X = Cl) crystallizes in the monoclinic space group P21/c with a = 16.9032(7) ?, 10.2193(4) ?, c = 7.5227(4) ?, β = 100.179(3)° and Z = 4. Compound (1: X = Br) crystallizes in the monoclinic space group P21/c with a = 17.2119(4) ?, 10.2167(2) ?, c = 7.5677(2) ?, β = 100.326(2)° and Z = 4. 相似文献3.
Jerry P. Jasinski M. K. Bharty N. K. Singh S. K. Kushwaha Ray J. Butcher 《Journal of chemical crystallography》2011,41(1):6-11
Abstract
The title compounds C7H8ClN3O2S, (I), and C9H10ClN3O4S2, (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. 相似文献4.
The Crystal Structure of 1-[2-(furan-2-yl)-6-methyl-1,2,3,4-tetrahydroquinolin-4-yl]Pyrrolidin-2-one
Luis A. Vizcaya Asiloé J. Mora Gerzon E. Delgado Ali Bahsas Uriel Mora Vladimir V. Kouznetsov 《Journal of chemical crystallography》2012,42(3):267-270
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]. 相似文献5.
Abstract
The synthesis, characterization and crystal structure of the title compound, (S)-2-(2-hydroxynaphthalen-6-yl)-N-((pyridin-4-yl)methyl) propanamide, is described. The salt is enantiomerically pure and crystallize in the orthorhombic P212121 chiral space group with a = 7.9174(13) ?, b = 11.1583(18) ?, c = 11.2600(18) ?. Each molecule is linked to four neighboring molecules through the O–H···O and N–H···N hydrogen bonds into a supramolecular helical chain. The O–H···O and N–H···N hydrogen bonds lead to 24-membered open rings. Chains are further connected into layers via extensive interchain H···O and H···C short contacts. 相似文献6.
Zhu-Ping Xiao Li-Cheng Yi Tian-Fang Yi Kai-Shuang Xiang Ze-Jun Huang Hai-Liang Zhu 《Journal of chemical crystallography》2012,42(4):323-329
Abstract
Crystalline hydrate of the title compound (5), C19H26N2O5·2(H2O), was structurally characterized by single crystal X-ray diffraction. It crystallizes in monoclinic system space group P 21/c with a = 7.3987(7) ?, b = 17.8691(16) ?, c = 17.0022(13) ?, β = 112.944(3)°, V = 2070.0(3) ?3, Z = 4, R 1 = 0.0592, wR 2 = 0.1016, and T = 298(2) K. The X-ray structure determination revealed that the center furanone ring is nearly coplanar with 3,4-dimethoxybenzene ring, making a dihedral angle of 0.860(69)°. Two kinds of centrosymmetric tetramers characterized by graph-set motifs of R 78(36) and R 46(32) are formed through O–H···O, O–H···N and C–H···O hydrogen bonding interactions, which generate a sheet of edge-fused rings parallel to the (011) plane. These sheets are further linked into a three dimensional network by C–H···π interactions. Nine 3-(3,4-dimethoxyphenyl)furan-2(5H)-ones were synthesized and fully characterized by elemental analysis, MS and 1H NMR. All of them were evaluated for antimicrobial activities against three Gram-positive organisms and a Gram-negative organism, and compound 5 was the most active against Staphylococcus aureus ATCC 25923. 相似文献7.
S. Franklin D. Tamilvendan G. Venkatesa Prabhu T. Balasubramanian 《Journal of chemical crystallography》2012,42(1):29-33
Abstract
The crystal structure of 3-(morpholin-4-ylmethyl)-1,3-benzothiazole-2-thione, C12H14N2OS2, crystallizes in the monoclinic space group (P21/c). This benzothiazole derivative is a mannich base. Methylene group bridges the molecules of 2-mercapto benzothiazole and morpholine with an angle at the methylene bridge being 110.31(12)° [N–C–N]. The dihedral angle between the benzothiazole and morpholine planes is 70.37(5)°. The morpholine ring adopts a chair conformation. The molecular structure is stabilized by the weak C–H···S hydrogen bond in addition to the C–H···π and π···π interactions. Present study reports the conformation and hydrogen bonding interactions. Spectral analysis complement the structure analyzed. 相似文献8.
Miguel Guerrero Josefina Pons Mercè Font-Bardia Teresa Calvet Josep Ros 《Journal of chemical crystallography》2011,41(5):721-726
Abstract
The crystal structure of the title compound C22H30N4O2·H2O (L), has been determined using X-ray diffraction at 293 K. The crystal of 1,2-bis[4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-oxobutyl]benzene is in triclinic crystal system with space group P(−1) (Z = 2), lattice parameters a = 8.225(6) ?, b = 10.967(6) ?, c = 12.903(6) ?, V = 1119.1(11) ?3. Analyses of single crystals of L, crystallized from dichloromethane/diethyl ether (1:1), revealed that the molecules are arranged in couples, which adopt a pseudo chair conformation, by means of intermolecular O–H···N hydrogen bonding interactions. Moreover, the extended structure revealed a 1D chain caused by several C–H···N intermolecular interactions. 相似文献9.
Raza Murad Ghalib Rokiah Hashim P. S. Pereira Silva Sayed Hasan Mehdi Othman Sulaiman Manuela Ramos Silva 《Journal of chemical crystallography》2011,41(11):1688-1693
Abstract
2-Chloro-1,3-dioxo-2,3-dihydro-1H-inden-2-yl acetate, C11H7ClO4 (Fig. 1), has been synthesized and the structure has been solved by IR and X-ray diffraction studies. The crystals are triclinic, space group P [`1] \bar{1} , with a = 7.62060(10) ?, b = 11.5944(2) ?, c = 13.0753(3) ?, α = 97.2820(10)°, β = 101.5740(10)°, γ = 101.7930(10)°, Mr = 238.62, V = 1090.82(3) ?3, Z = 4 and R = 0.0557. In the title compound there are two molecules in the asymmetric unit. The molecules are linked via weak C–H···O hydrogen bonds forming R44(28) rings. The intermolecular interactions were analysed by means of the fingerprint plots derived from the Hirshfeld surfaces. The fingerprint plots evidenced subtle differences in the intermolecular contacts for the two independent molecules. 相似文献10.
S. Rajeswari G. Venkatesa Prabhu D. Tamilvendan V. Ramkumar 《Journal of chemical crystallography》2009,39(9):650-654
Abstract A new mannich base 1-[(2,5-dioxopyrrolidin-1-yl)(phenyl)methyl] thiourea formed by the direct condensation of thiourea, 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, Mass and UV–Visible Techniques. The crystal structure of the title compound C12 H13 N3 O2 S was determined. It crystallizes in the monoclinic system, space group P21/c with a = 10.8234 (7) ?, b = 6.0355 (5) ?, c = 19.3692 (14) ?, β = 100.540(3)°, Z = 4 and V = 1243.94 (16) ?3. The structure was solved by the full-matrix least squares on F
2 and had a refined R value of 0.0465 for 1,964 observed reflections. The crystal structure is stabilized by strong intramolecular C–H···O, C–H···S
interactions and inter molecular N–H···O and S···S interactions.
Graphical Abstract This paper describes the spectroscopic and crystallographic studies of the title compound which is essential in ascertaining
the structure of this new compound.
相似文献
11.
Sheng-Qin Chen Fei Ding Yi-Chao Zhang Fang-Ming Liu 《Journal of chemical crystallography》2011,41(4):514-518
Abstract
The crystal structure of the product (Z)-2-((Z)-((Z)-1,3-diphenyl-2-(1H-1,2,4-triazol-1-yl)allylidene)amino)phenyl N-hydroxybenzimidothioate (4) was obtained by single crystal X-ray diffraction. The title compound, C30H23N5OS (4), crystallizes in the triclinic space group, P-1, with unit cell parameters a = 8.3306(17) ?, b = 11.394(2) ?, c = 14.560(3) ?, α = 78.75(3)o, β = 89.96(3)o, γ = 70.56(3)o, Z = 2. In the crystal structure, adjacent molecules are linked by O–H···N hydrogen bonds. H-bonds and π–π stacking are the main non-bonding interactions in the molecular structure and give support to molecular packing stability. In addition, the structure is supported by a weak intermolecular C–H···Cg π-ring interaction. Detail of the synthesis, structures, and spectroscopic properties of the title compound is discussed. 相似文献12.
Abstract
Chemical preparation, X-ray single-crystal of the bis(2-aminopyridinium)-dihydrogendiphosphate monohydrate (C5H7N2)2H2P2O7·H2O are described. The title compound crystallizes in the triclinic system with P \mathop 1- \mathop 1\limits^{-} space group. The unit cell dimensions are a = 8.4378(4) ?, b = 8.5567(4) ?, c = 12.3245(5) ?, α = 105.678(2)°, β = 94.503(3)°, γ = 104.885(3)° with V = 817.44(6) ?3 and Z = 2. The structure of this compound includes two types of hydrogen bonds: (i) O–H···O, links the H2P2O7 groups to form infinite inorganic layers [\textH 2 \textP 2 \textO 7 ( \textH 2 \textO)]n 2n - . [{\text{H}}_{ 2} {\text{P}}_{ 2} {\text{O}}_{ 7} ( {\text{H}}_{ 2} {\text{O)}}]_{n}^{ 2n - } . in (101) plan, (ii) N–H···O assemble inorganic layers leading to a three-dimensional arrangement. 相似文献13.
S. Franklin D. Tamilvendan G. Venkatesa Prabhu T. Balasubramanian 《Journal of chemical crystallography》2011,41(8):1120-1123
Abstract
The crystal structure of 2-[(phenylamino) methyl]-isoindole-1,3-dione, C15H12N2O2, crystallizes in the triclinic space group Pī with cell parameters of a = 7.1176 (2) ?, b = 8.5533 (3) ?, c = 10.9163 (4) ?, α = 95.937 (2)°, β = 102.975 (2)°, γ = 108.474 (2)°, V = 603.18 (4) ?3 and Z = 2. This indole derivative is a Mannich base in which a methyl group bridges the molecules of phthalimide and aniline molecules. The dihedral angle between the phthalimide and aniline is 75.47 (3)°. The molecules of the title compound forms a centrosymmetric hydrogen-bonded dimer through a pair of N–H···O hydrogen bonds. C–H···π and an extensive π···π interactions, in addition, stabilize the molecular structure. The compound presented here is V-shaped, the angle at the methyl bridge [N–C–N] being 115.04 (12)°. Present study reports the conformation and hydrogen bonding interactions which play an important role in biological functions. Vibration analysis complement the structure analysed. 相似文献14.
Annamalai Subashini Madhukar Hemamalini P. Thomas Muthiah Gabriele Bocelli Andrea Cantoni 《Journal of chemical crystallography》2009,39(2):112-116
Abstract The structure of the title compound (C17H15N3O4S)2 the schiff base, bis(N-(5-methyl-3-isoxazolyl)-4-[(2-hydroxy benzylidene)-amino]) benzene sulfonamide was elucidated by H1, C13 NMR, UV–VIS and IR spectroscopic techniques. The X-ray structure was determined in order to establish the conformation of
the molecule. The compound crystallizes in the triclinic space group P-1, with a = 11.419(1), b = 11.426(0), c = 13.316(1) ?, α = 71.94(2), β = 89.79(1), γ = 89.14(2)° and Z = 4. Two benzene rings and azomethine group are practically coplanar, as a result of intramolecular hydrogen bonds involving
the hydroxy O atom and azomethine N atom. The component species further interact via N–H···N and C–H···O hydrogen bonds and
π–π stacking interactions.
Index Abstract The title compound (C17H15N3O4S)2, Schiff base, bis(N-(5-methyl-3-isoxazolyl)-4-[(2-hydroxy benzylidene)-amino]) benzene sulfonamide was synthesized by the condensation of 4-amino-N-(5-methyl-3-isoxazolyl) benzene sulfonamide (SMZ) and 2-hydroxy benzaldehyde (SA). Its structure was confirmed by single
crystal X-ray diffraction analysis.
Electronic supplementary material The online version of this article (doi:) contains supplementary material, which is available to authorized users. 相似文献
15.
Hande Petek Çiğdem Albayrak Nazan Ocak İskeleli Erbil Ağar İsmet Şenel 《Journal of chemical crystallography》2007,37(4):285-290
The single crystal X-ray diffraction analysis of the title compound, C14H20N2O3, reveals that the structure is adapted to its zwitterionic form and centrosymmetric dimers are formed by N+–H···O− type ionic weak hydrogen bonds in the crystal structure. The title compound crystallizes in the triclinic space group P−1 with a = 5.9255(13) ?, b = 9.853(3) ?, c = 12.248(3) ?, α = 101.793(19)°, β = 94.941(17)°, γ = 104.36(2)°, Z = 2, Dx = 1.308 g/cm3, μ (Mo-Kα) = 0.092 mm−1. The structure was solved by direct methods and refined to a final R = 0.0371 for 2183 reflections with I > 2σ (I). The crystal structure is stabilized by N+–H···O− type intra-molecular hydrogen bonds and N+–H···O− type packing interactions referred to as weak hydrogen bonds. To elucidate conformational flexibility of the title molecule,
the selected torsion angle is varied from −180° to +180° in every 10° separately and then molecular energy profile is calculated
and construed. In addition, charge-population analysis of the crystallographically observed structure confirms its zwitterionic
form. 相似文献
16.
Maciej Kubicki Grzegorz Dutkiewicz Jerry P. Jasinski Ray J. Butcher M. S. Siddegowda H. S. Yathirajan B. Narayana 《Journal of chemical crystallography》2012,42(3):245-250
Abstract
Lansoprazole sulphide (2-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylthio-1H-benzimidazole) hydrate crystallizes in the triclinic space group P-1 with two molecules in the asymmetric part of the unit cell. The molecules are almost identical, the normal probability plots show that the differences between them are of statistical nature. The crystal structure is determined mainly by the O–H···N and N–H···O hydrogen bonds; and both symmetry independent molecules create the hydrogen-bonded structures on their own. The common motif is the C22(6) chain of molecules along x (A) or y (B), but the interactions between the chains are different: chains of molecules A are joined by O–H···N(pyridine) hydrogen bonds while those of molecules B– by relatively strong O–H···S hydrogen bonds. Additionally, in both cases there are also C–H···S, C–H···π and π–π interactions between the neighbouring molecules. The different intermolecular interactions might be connected with the observed disorder of water molecules in the B-chains. At room temperature the s.o.f.’s of two alternative positions refined at 0.760(17) and 0.240(17). The less-occupied water molecule does not take part in the O–H···S hydrogen bonding. When temperature decreases the importance of this interaction grows, the occupancy of less occupied position becomes smaller and finally, around 150 K the structure becomes fully ordered. 相似文献17.
Shipeng Sun Li Dong Jianhua Guo Zhenming Yin 《Journal of chemical crystallography》2010,40(12):1142-1145
Abstract
A new compound, 1,3-bis[2-(pyrrol-2-carbonyloxy)ethoxy]benzene (1), was synthesized and characterized by X-ray diffraction. The crystal is monoclinic, space group P21/c with a = 6.3571(7), b = 11.0416(11), c = 28.156(3) ?, b = 92.821(2), V = 1974.0(4) ?3, Z = 4, Dc = 1.293 g/cm3, F(000) = 808, μ = 0.097 mm−1. The final R = 0.0395 and wR = 0.0927 for 3478 observed reflections with I > 2 σ(I), and R = 0.0660 and wR = 0.1058 for all reflections. The title compound assembles into 2-D structure through a catemer type N–H⋯O hydrogen bonding motif and further forms 3-D structure through C–H···O hydrogen bonds. 相似文献18.
Ambika Sambyal R. K. Bamezai T. K. Razdan Vivek K. Gupta 《Journal of chemical crystallography》2011,41(6):868-873
Abstract
The title compound, (2S,6R), Ethyl 1,2,6-triphenyl-4-(phenylamino)-1,2,5,6-tetrahydropyridine-3-carboxylate (C32H30N2O2), was synthesised by the reaction of benzaldehyde, aniline and ethylacetoacetate, in the presence of l (−) proline–Fe(III) complex, formed in situ, at room temperature. The compound was characterized by spectral methods and X-ray diffraction studies. The compound crystallizes in the triclinic space group P − 1 with the following unit-cell parameters: a = 9.651(4), b = 10.909(5), c = 13.737(7) ?, α = 106.597(7), β = 108.664(8), γ = 99.779(6)°, Z = 2. The crystal structure was solved by direct methods using single-crystal X-ray diffraction data collected at 100 K and refined by full-matrix least-squares procedures to a final R-value of 0.0633 for 3415 observed reflections. The 1,2,5,6-tetrahydropyridine ring exhibits a flat boat conformation. The structure has intra- and intermolecular hydrogen bonds of the type N–H···O, C–H···O and C–H···π, which help to stabilize the crystal structure. 相似文献19.
Abstract
A new acetyl phosphorylamidate P(O)[NHC(O)C6H4(4-NO2)][N(CH(CH3)2)(CH2C6H5)]2 has been synthesized and characterized by elemental analysis, 1H, 13C and 31P NMR, IR and single crystal X-ray diffraction. Single crystal X-ray analysis shows that it belongs to triclinic system, space group P[`1] P\bar{1} , with a = 10.5868(16) Å, b = 11.8058(18) Å, c = 12.4364(19) Å, α = 65.410(3)°, β = 67.492(4)°, γ = 85.879(3)°, V = 1,298.6(3) Å3, and Z = 2. The intermolecular PO···HN hydrogen bond makes H-bonded dimer of molecule with Ci symmetry. In the crystal network, the dimers are aggregated in the chain arrays through π-stacking between p-NO2–C6H4–C(O)–NH– moieties. Moreover, weak C–H···O and C–H···π interactions exist in the crystal network. 相似文献20.
Mukhtiar Hussain Muhammad Hanif Muhammad Altaf Saqib Ali Helen Stoeckli-Evans 《Journal of chemical crystallography》2011,41(1):30-33