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1.
A. Nallini K. Saraboji M. N. Ponnuswamy M. Venkatraj R. Jeyaraman 《Crystal Research and Technology》2005,40(6):622-626
Adducing structural analogies between the two fused systems, N1, N5‐Dibenzoyltetrahydro‐4‐methyl‐1,5‐benzodiazepin‐2‐one, C24H20N2O3 (DBTBO CCDC 200341) and Tetrahydro‐4‐methyl‐1,5‐benzodiazepin‐2‐one, C10H12 N2O (TBO CCDC 200342) helps to find the pharmacological differences from the view point of variant hetero atom substitutions in the hetero cycle. Both the diazepines crystallized in identical monoclinic space group P21/n with a = 14.1134(1) Å, b = 9.2444(1) Å, c = 16.3812(1) Å; β = 107.11(1)º, V = 2042.7(3) Å3 for DBTBO and a = 9.3363(7) Å, b = 10.4895(8) Å, c = 9.9852(7) Å, β = 91.314(1)º, V = 977.62(1) Å3 for TBO, respectively. The two structures were solved by direct methods and refined by full‐matrix least‐squares procedure to final R‐values of R1 = 0.0575(DBTBO) and R1 = 0.0984(TBO). Structural differences include non‐identical boat conformations of these seven‐membered rings and the different non‐bonding interactions in the benzodiazepine pair. 相似文献
2.
The title compound (C14H10N2O2Cl2) crystallizes in the monoclinic space group P21/a with a=10.042(1) Å, b=10.317(1) Å, c=13.877(2) Å, β=97.36(2)°, V=1425.8(3) Å3, Z=4, Dx=1.44 g.cm‐3. The structure was solved by direct methods and refined by full‐matrix least‐squares method (R = 0.0457). The title molecule consists of 3,4‐dichlorophenylamino and 2‐phenyl‐1,2‐ethanedione‐1‐oxime groups. The intermolecular O‐H…N and N‐H…O hydrogen bonds [O…N 2.760(6) and 3.087(5) Å] are highly effective in forming the polymeric chains. The oxime group has an E configuration. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
3.
The title compound (C8H6F3N3O) crystallizes as colorless plates, triclinic, a = 10.916(2) Å, b = 11.140(1) Å, c = 8.368(1) Å, α = 95.938(9)o, β = 105.24(1)o, γ = 64.843(9)o, V = 888.6(2) Å3, Z = 4, Dcalc = 1.623g/cm3, space group P . The structure was solved by direct methods and refined by the full‐matrix least‐squares method (Rw = 0.047). 相似文献
4.
The structures of the title compounds C26H37N2O2Sn ( I ) and C14H9IN2O2 ( II ) were determined by single‐crystal X‐ray diffraction technique. Compound I crystallizes in the triclinic space group P1 with a = 9.560(3) Å, b = 16.899(6) Å, c = 17.872(5) Å, α = 65.957(7)°, β = 83.603(5)°, γ ( = 75.242(5)°, V = 2549.8(13) Å3, Z = 4, and D =1.374 g/cm3. The compound consists of a quinazolinone ring with phenol and tributylstannyl moieties. Compound II crystallizes in the monoclinic space group P21/c with a = 7.6454(12) Å, b = 5.9270(9) Å, c = 27.975(4) Å; α = 90°, β = 95.081(3)°, γ = 90°, V = 1262.7(3) Å3, Z = 4, and D = 1.915 g/cm3. The compound consists of a quinazolinone ring with phenol and iodine substituents. For both I and II , the short intramolecular O–H…N and two long intermolecular N–H…O hydrogen bonds are highly effective in holding the molecular system in a stable state. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
5.
The title compound (C11H6N4S) crystallizes in the orthorhombic space group Pbca with a = 23.561(4) Å, b = 7.064(1) Å, c = 13.018(3) Å, Z = 8; Dx = 1.387(1) g.cm‐3 ; R = 0.073 for 1697 observed reflections [F2 ≥ 2σ(F2)]. The interesting feature is disorder in the crystal structure resulting from the existence of two isomeric molecules with interchangable carbon and sulfur positions, occuring at random but with equal probability in the structure. 相似文献
6.
S.
ztürk S. Is�k H.‐K. Fun E. Agar S. Sasmaz O. Büyükgüngr 《Crystal Research and Technology》2000,35(9):1125-1130
The crystal structure of the title compound, C25H26Br2N2O4S2 was determined by single crystal X‐ray diffraction technique. The crystals are monoclinic, space group C 2/c, with a=20.7142(2) Å b=11.7910(2) Å, c= 10.6735(3) Å, β=98.549(2)°, V=2577.94(9) Å3, Z=4. The structure was solved by direct methods and refined by least‐squares methods to a final R=0.046 for 1866 observed reflections with I>2sigma(I). The title compound, displays disordered geometry around the C1 atom located almost on twofold axis. The nine‐membered heterocylic ring is close to the half‐chair conformation. The dihedral angle between phenyl rings is 34.2(1)°. 相似文献
7.
The title compound, C10H8N6O3, was synthesized by the reaction of 3‐(1H)‐1,2,4‐triazole hydrazine with 3‐nitrobenzaldehyde in ethanol. The single crystal structure has been determined by X‐ray analysis. The crystal belongs to monoclinic system, space group p21/c with cell constant, a = 8.0214(17) Å, b = 17.334(4) Å, c = 8.9070(18) Å, V= 1179.4(4) Å3. An intramolecular N—H...O and N—H…N hydrogen bond are observed between the ‐NH group with O atom of the carbonyl group and the ‐NH group with N atom. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
8.
The title compound, C22H19N5O2, was prepared and its structure was determined by X‐ray diffraction [CCDC 216074]. The compound crystallizes from ethanol in the orthorhombic system, space group P212121, with unit cell parameters: a =10.048(1) Å, b = 13.935 (2) Å, c =14.607(2) Å, Z =4, and V=2045.3(5) Å3. The crystal structure was solved by direct methods and refined by full‐matrix least‐squares to a final R‐value of 0.0516 with 3621 unique reflections. The central six‐membered ring of the compound has a boat conformation and is not homoaromatic, in which adjacent atoms N1 and N4 deviate from the plane of the ring by 0.4546(33) Å and 0.3786(33) Å, respectively. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
9.
The title compound (C7H6N4O5) crystallizes in the monoclinic space group P21/c with a=8.566(1) Å, b=14.493(3) Å, c=7.583(1) Å, β=87.75(1)°, V=940.7(3) Å3, Z=4, Dx=1.597 g.cm‐3. The structure was solved by direct methods and refined by full‐matrix least‐squares method (R=0.0696). The title compound consists of an imidazole ring with the two NO2 groups and one water molecule. The short inter‐ molecular N‐H…N [2.03(5) Å] and Owater‐H…O [1.98(5) Å] hydrogen bonds are highly effective in holding the molecule in a stable state as a whole. 相似文献
10.
The synthesis method, crystal structure determination, phase transitions studied by thermal analysis and IR spectrometric investigation of 2C6H9N2+.SO42– are reported. The compound crystallizes in the monoclinic space group C2/c (no. 15) with a = 10.5068(4) Å, b = 10.2225(5) Å, c = 14.0422(7) Å, and β = 104.489(3)°. The atomic arrangement can be described by layers built by all the components of the structure and centered by planes z = 1/4 and 3/4. The organic molecules form channels parallel to the c direction with dimensions of 4.163(1)Å and 5.148(4)Å. Thermal analysis shows that the anhydrous compound presents an irreversible weak phase transition. The IR study, based on theoretical analyses and on the literature data allows the interpretation of the IR spectrum. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
11.
The title compound is a structurally related isomer of diltiazem, a well known drug. This compound (C18H17NO5S) crystallizes in the space group P21/n with a = 13.803(4), b = 7.704(3), c = 16.093(3) Å, β = 105.37(2)º, Z = 4, V = 1650.1(9) Å3. The least‐squares refinement gave residual index R = 0.067 for 2831 observed reflections. The distorted seven‐membered ring in the molecule shows twist‐boat conformation. Hydrogen bonds in which the amide group at one molecule and a carbonyl group in the adjacent molecule are involved to form centrosymmetric dimers in the crystal. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
12.
G. Ompraba M. Srinivasan S. Perumal K. Sekar A. R. Choudhury T. N. Guru Row Z. A. Rafi 《Crystal Research and Technology》2003,38(10):918-921
The crystal structure of the title compound is described. The chemical formula of the compound is C23H19Cl2NO. The compound is found to crystallize in monoclinic system with space group P21/c, Z = 4. The unit cell dimensions are a = 15.137(3) Å, b = 8.9171(18) Å, c = 14.779(3) Å, β = 91.461(4)° and V = 1994.2(7) Å3, Dcalc = 1.320 gcm‐3. The final R factor is 4.4%. The central piperidone ring of the molecule adopts a slightly distorted chair conformation, the mean torsion angle being 52.3°; the phenyl rings are planar. (© 2003 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
13.
The new compounds Rb8[Ce(O2)(CO3)3]2 · 12 H2O (1) and Cs8[Ce(O2)(CO3)3]2 · 10 H2O (2) were obtained from the reaction of hydrogen peroxide and Ce(III) in saturated alkali carbonate solutions. The crystal structures and the unit cell parameters of (1) triclinic, P‐1 with a = 8.973(2) Å, b = 10.815(2) Å, c = 11.130(3) Å, α = 66.992(2)°, β = 68.337(2)°, γ = 74.639(2)°, VEZ = 914.7(4) Å3, Z = 2, and (2) orthorhombic, Pbca, a = 19.3840(16) Å, b = 18.528(2) Å, c = 10.487(3) Å, VEZ = 3766.4(13) Å3, Z = 8, were determined. Both compounds contain the bis‐µ‐peroxo‐hexacarbonatodicerate(IV)‐ion, [(CO3)3Ce(O2)2Ce(CO3)3]8‐. IR and Raman spectra were measured and discussed. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
14.
Monsaccharides are the building blocks of polysaccharides and hence are the simplest sugar molecules to study the conformation and molecular structures of sugars. Benzyl‐4,6‐O‐benzylidene‐3‐O‐benzoyl‐β‐D‐galactoside is a key intermediate in the synthesis of polysaccharides. Crystal structural investigation of the title compound was undertaken to establish their chemical structure as well as to study their solid state conformation. Crystals of the title compound, obtained from water/methanol, are orthorhombic, space group P212121, with cell dimensions a=11.290 (4), b=9.941 (1), c= 21.442(2)Å, V= 2406Å3, Z=4, Dobs= 1.42 gm/cm3, Dcalc=1.423 g/cm3, 2886 reflections were collected on a CAD‐4 diffractometer. The structure was solved by direct methods and refined to a final reliability index of 4.7%. The galactoside sugar has the chair conformation with C2' and C5' deviating from the mean plane of the other atoms of the sugar. The 4,6‐O‐benzylidene ring also has a chair conformation with the benzoyl group proximal to O6'. The crystal structure is stabilized by O‐H…O hydrogen bonds involving O2' as donor and three C‐H…O hydrogen bond interactions. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
15.
R. Ramasubramanian S. Kumaresan R. Thomas A. David Stephen P. Kumaradhas 《Crystal Research and Technology》2007,42(10):1024-1028
Pyridine‐2‐(3′‐mercaptopropanoic acid)‐N ‐oxide (I), is a higher homologue of 1‐oxopyridinium‐2‐thioacetic acid (II) [1]. It crystallizes in monoclinic space group P21 with a = 9.2168(2) Å, b = 4.1423(2) Å, c = 11.3904(4) Å, β = 98.65(2)°, V = 429.93(3) Å3 and Z = 2. The least‐squares refinement gave residual index R = 0.024 for 1070 observed reflections. The introduction of an additional methylene group in (II) causes a flip in the carboxylic acid group of (I) that facilitates the molecules to align infinite antiparallel chains through strong C–H···O interactions. The molecules are interlinked by O–H···O hydrogen bonding across the chains and forming an infinite screw chain along y‐direction. The molecular packing is stabilized by O–H···O and C–H···O hydrogen bonding and π‐π electron interactions. This is an important facet of the crystal packing. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
16.
The crystal structure of 1‐allyl‐5‐(4‐methylbenzoyl)‐4‐(4‐methylphenyl)pyrimidine‐2(1H)‐thione (C22H20N2OS) has been determined from three dimensional single crystal X‐ray diffraction data. The title compound crystallizes in the monoclinic space group P 21/c, with a = 10.6674(13), b = 10.1077(7), c = 17.9467(19) Å, β = 98.460(9)°, V = 1914.0(3) Å3, Dcalc = 1.251 g cm–3, Z = 4. In the title compound, the allyl group shows positional disorder. Molecules are linked by C‐H···O, C‐H···N and C‐H···S intermolecular interactions forming two‐dimensional network. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
17.
R. Thirumurugan K. Vengadesan S. Shanmuga Sundara Raj G. Shanmugam H.‐K. Fun 《Crystal Research and Technology》2000,35(8):987-992
The structure of the synthesized title compound, C30H46N6O2 , was solved by using X‐ray diffraction techniques. The compound crystallized in monoclinic space group P21/n with cell dimensions a = 14.0629(7), b = 6.5696(3), c = 17.7948(8)Å, β = 111.35(2)°, V = 1531.2(1)Å3, Z = 2, Dcal = 1.134 Mgm‐3 and T = 293(2)K. The molecule possesses a center of symmetry, and hence, there is half a molecule in the asymmetric unit. The piperazine ring adopts chair conformation with the substituents at the equatorial position, subtending a dihedral angle of 88.87(1)° with the phenyl ring. The phenyloxy hydrogen is involved in an intramolecular O‐H...N type of hydrogen bond. 相似文献
18.
The structure of the title complexes [Cu(AFO)2(H2O)2](ClO4)2.2(AFO).2H2O (AFO = 4,5‐Diazafluoren‐9‐one)has been established by single‐crystal X‐ray diffraction. The complex crystallizes in the triclinic space group P‐1 with cell constants a = 7.659(3) Å, b = 11.066(3) Å, c = 14.203(5) Å, alpha = 75.16(3)°, β = 79.87(3)°, gamma = 85.71(3)°, Z = 1. The structure was solved by direct methods and refined to R1 = 0.0595 (wR2 = 0.1164). The X‐ray analysis reveals that a pair of AFO ligands chelate to a Cu(II) atom in an asymmetric fashion with one Cu‐N bond being much longer than the other, the Cu(II) atom is further coordinated by a pair of aqua ligands to form an elongated octahedral geometry. In the crystal of the complex, the mononuclear complex cations [Cu(AFO)2(H2O)2]2+, uncoordinated AFO molecules, lattice water molecules and perchlorate anions are assembled into 3‐D structure via hydrogen bonds and π‐π stacking interaction. 相似文献
19.
A. Nallini K. Saraboji M. N. Ponnuswamy S. B. Katti 《Crystal Research and Technology》2004,39(2):179-184
The crystal structure of N‐ (t‐butoxycarbonyl) ‐ L‐valine‐L‐phenylalanine‐methyl ester (Boc‐Val‐Phe‐OMe), C20H30N2O5 was determined by X‐ray diffraction methods. The dipeptide crystallizes in orthorhombic space group P212121, with cell parameters a = 5.0680(1) Å, b = 13.8650(1) Å and c = 28.2630(1) Å, V = 2143.8(5) Å3, F.W. = 378.46, Z = 4, Dcalc = 1.173 Mg/m3, μ = 0.687 mm‐1, F000 = 816, CuKα = 1.5418 Å. The structure was solved by direct methods and final R1 and wR2 are 0.0659 and 0.1654, respectively. The peptide unit is in trans conformation [ω = 177.4(9)°]. The conformation angles ϕ1, ψ1, ϕ2 and ψ2 for the peptide backbone are: ‐96.5(13)°, 101.2(13)°, ‐123.9(12)° and 34.0(15)°. The N‐H…O and C‐H…O hydrogen bondings influence the packing of the molecules in the dipeptide crystal. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
20.
The crystal structure of N‐[(1Z)‐1‐(3‐methyl‐3‐phenylcyclobutyl)‐2‐thiomorpholin‐4‐ylethylidene] thiourea (C18H26N4S2) has been determined by X‐ray crystallographic techniques. The compound crystallizes in the orthorhombic space group Pbca, with unit cell parameters: a = 15.692(3), b = 20.803(8), c = 11.979(6)Å, Z = 8, V = 3911(7)Å3. The crystal structure was solved by direct methods and refined by full‐matrix least squares to a final R‐value of 0.084 for 1447 observed reflections [I > 2σ ( I ) ]. In the thiosemicarbazide moiety, the S = C bond length is 1.656(6), N‐C‐N angle is 115.6(5)°. The crystal structure is stabilized by the intermolecular N‐H...S hydrogen bonds. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献