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1.
R. Krishna D. Velmurugan S. Shanmuga Sundara Raj H.‐K. Fun P. C. Srinivasan 《Crystal Research and Technology》2001,36(11):1295-1301
The title compound crystallizes in monoclinic system with space group P21 /n. The cell parameters are a = 12.3824(3) Å, b = 8.9255(1) Å, c = 19.9188(4) Å, V = 2181.75(7) Å3 , α = γ = 90.0° and β = 97.663(1)°. The structure has an indole moiety and an imidazolidine ring connected together. The phenyl sulfonyl group is attached to the indole moiety and the dichlorophenyl ring to the imidazolidine ring. The structure has a C‐H … Cl intra molecular hydrogen bond and C‐H … π type intermolecular interactions. 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.
S. Selvanayagam V. Rajakannan S. Narasinga Rao S. Shanmuga Sundara Raj H. K. Fun V. Raghukumar D. Velmurugan 《Crystal Research and Technology》2004,39(2):172-178
The title compound [CCDC 199359], C16H20N5 crystallized in Monoclinic system with the space group C2/c. The unit cell parameters are: a = 16.554(6), b = 12.145(4), c = 16.221(5)Å and β = 102.67(1)°. The molecular structure is stabilized by an intramolecular C‐H…N type hydrogen bond and the molecular packing by the intermolecular C‐H…N and N‐H…N type hydrogen bonds. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 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.
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
6.
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
7.
S. M. Malathy Sony K. Saraboji M. N. Ponnuswamy J. Manonmani M. Kandasamy H.‐K. Fun 《Crystal Research and Technology》2004,39(2):185-192
The title compound, a nickel complex [C23H26N3O2Br2Ni.(ClO4)] (CCDC 199520) crystallizes in triclinic space group P with the cell parameters a = 10.2560(4), b = 10.8231(4), c = 12.0888(5)Å, α = 99.404(1), β = 99.780(1), γ = 92.252(1)° and V = 1301.49(9)Å3. The structure was solved by Patterson method and refined by full‐matrix least‐squares procedures to a final R = 0.0497 using 6287 observed reflections. In the complex, the piperidine ring takes chair conformation and the geometry around the Ni ion is slightly distorted square planar. The dihedral angle between the planes [N‐Ni‐N and O‐Ni‐O] is 9.4(1)°. The chelate ring containing both the nitrogen atoms adopts twisted boat conformation. The molecules in the crystal are stabilized by N‐H…O and C‐H…O types of hydrogen bonds in addition to a C‐H…π interaction. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
8.
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
9.
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
10.
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
11.
S. Franklin T. Balasubramanian V. Padmini N. Sulochana 《Crystal Research and Technology》2008,43(12):1323-1326
The title compound, C17H17N1O5, has been synthesized and characterized by single crystal X‐ray analysis and UV‐Vis spectra. The crystals are monoclinic, P 21/c, a = 17.994 (5) Å, b = 4.0592 (9) Å, c = 21.625 (5) Å, β = 99.634 (5)°, V = 1557.2 (6) Å3 and Z = 4. The molecule has an almost stretched form with a molecular length of 17.505 Å and an imbricated structure known for liquid crystals. The structure contains no direction‐specific intermolecular interactions like aromatic π‐π stacking and C‐H… π(arene) other than two weak C‐H…O hydrogen bonds. Good optical transmittance in the entire visible region of the UV‐Vis spectrum suggests that it is a potential candidate for optoelectronic applications. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
12.
A. Nallini K. Saraboji M. N. Ponnuswamy S. B. Katti 《Crystal Research and Technology》2004,39(3):279-286
It is axiomatic that efficient crystal production reflects upon the quality of structure. An empirical relation for mass proportions of two solvents in crystallization of Z‐Tyr‐Gly‐OEt shows a linear relationship. 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, Z = 4, Dcalc= 1.339Mg/m3, μ=0.820mm‐1, F000=848, CuKα = 1.5418 Å. The structure was solved by direct methods and final R1 and wR2 are 0.444 and 0.1276, respectively. The structure analysis reveals the trans conformation of the peptide unit with ω = ‐178.2(5)°, implying only a slight deviation from planarity. The torsion angles at glycine [ϕ, ψ = ‐84.4(7)°, 179.9(5)°] are characteristic of left‐handed poly glycine II helices. A number of N‐H…O, O‐H…O and C‐H…O hydrogen bondings play a role in stabilizing the molecules within unit cell. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
13.
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
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.
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
16.
The title compound, a hetero‐dinuclear complex with ZnII and HgII ions, forms crystals which belong to the monoclinic system, space group P21/n, with unit cell dimensions a = 11.2217(12), b = 17.7493(11), c = 13.9293(13) Å, β = 94.830(3)°, V = 2764.5(4) Å3. The cell contains four molecules. The Zn…Hg distance is 3.5362(15) Å. 相似文献
17.
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
18.
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
19.
Rajnikant V.K. Gupta M.B. Deshmukh B. Varghese Dinesh 《Crystal Research and Technology》2001,36(12):1451-1456
The crystal structure of methyl‐3, 4‐dihydro‐3‐(p‐methylphenyl)‐4‐oxo‐2‐quinazolinyl thiopropionate (C19H18N2O3S) has been determined by X‐ray diffraction methods. The compound crystallizes in the triclinic space group P with unit cell parameters: a = 9.094(2), b = 9.428(3), c = 10.612(3) Å, α = 94.55(3), β = 95.44(2), γ = 106.75(3)° and Z = 2. The structure has been refined to an R‐value of 0.054 for 2533 observed reflections [Fo > 4σ(Fo)]. The quinazoline moiety and the methyl substituted phenyl ring is almost planar. The dihedral angle between these two moieties is 84.96(8)° . The crystal structure is stabilized by an intermolecular C‐H … O interaction. 相似文献
20.
S. M. Malathy Sony N. Sukumar M. N. Ponnuswamy R. Jayakumar 《Crystal Research and Technology》2004,39(4):368-374
The dipeptide Boc‐Lys(OBzl)‐Ile crystallizes in monoclinic space group P21 with cell parameters a = 5.003(1), b = 19.199(3), c = 15.270(2)Å, β =93.42(1)°, V = 1464.1(3)Å3, Z = 2, Dcal = 1.117 Mg/m3 at T = 293 K. The structure was solved by direct methods and refined by full‐matrix least‐squares procedure to a final R = 0.096 and wR = 0.101 using 1379 reflections. The peptide unit is in trans conformation and the molecule takes up an extended conformation. In the lysine side chain, delocalization of electrons and pseudo peptide bond formation is observed at the interaction site of benzyloxycarbonyl group. Both N‐H…O and main chain C‐H…O hydrogen bonds stabilize the molecules in the unit cell in a parallel β‐sheet fashion. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献