Information card for entry 2205732

Structure parameters

• Chemical name: 1-N-methyl-spiro[2.3']oxindole-spiro[3.2"]5"-(4-chloro)phenyl -10"-(4-chloro)benzylidene-2",3",6",7",8",9"-hexahydro-5H,10H- cyclohepteno[1,2-d]thiazolo[3,2-a]pyrimidin-3"-one-4-(2,4- dichloro)phenyl-pyrrolidine
• Formula: C41 H32 Cl4 N4 O2 S
• Calculated formula: C41 H32 Cl4 N4 O2 S
• SMILES: Clc1ccc(cc1)[C@@H]1C2=C(N=C3N1C(=O)[C@]1(S3)[C@H](CN([C@]31C(=O)Nc1c3cccc1)C)c1ccc(cc1Cl)Cl)/C(=C/c1ccc(cc1)Cl)/CCCC2.Clc1ccc(cc1)[C@H]1C2=C(N=C3N1C(=O)[C@@]1(S3)[C@@H](CN([C@@]31C(=O)Nc1c3cccc1)C)c1ccc(cc1Cl)Cl)/C(=C/c1ccc(cc1)Cl)/CCCC2
• Title of publication: 10''-(4-Chlorobenzylidene)-5''-(4-chlorophenyl)-4'-(2,4-dichlorophenyl)-1'-methyl-2,3,2'',3'',7'',8'',9'',10''-octahydro-1<i>H</i>,5''<i>H</i>,6''<i>H</i>-indole-3-spiro-2'-pyrrolidine-3'-spiro-2''-cyclohepteno[1,2-<i>d</i>]thiazolo[3,2-<i>a</i>]pyrimidine-2,3''-dione
• Authors of publication: Hu, Xiao-Fen; Feng, Ya-Qing; Liu, Xin-Gang; Qiao, Kang-Jian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1411 - o1413
• a: 25.035 ± 0.002 Å
• b: 25.035 ± 0.002 Å
• c: 11.929 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7476.5 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.1156
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for all reflections included in the refinement: 0.1678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No