Information card for entry 2206115

Structure parameters

• Chemical name: 10''-(4-Methoxybenzylidene)-5''-(4-methoxyphenyl)-4'-(4-methoxyphenyl)-1'- methyl-2,3,2'',3'',7'',8'',9'',10''-octahydro-1H,5''H,6''H-indole-3-spiro-2'- pyrrolidine-3'-spiro-2''-cyclohepteno[1,2-d]thiazolo[3,2-a]pyrimidine-2,3''- dione
• Formula: C44 H42 N4 O5 S
• Calculated formula: C44 H42 N4 O5 S
• SMILES: COc1ccc(cc1)[C@H]1C2=C(N=C3N1C(=O)[C@@]1(S3)[C@@H](CN([C@@]31C(=O)Nc1c3cccc1)C)c1ccc(cc1)OC)/C(=C/c1ccc(cc1)OC)CCC2.COc1ccc(cc1)[C@@H]1C2=C(N=C3N1C(=O)[C@]1(S3)[C@H](CN([C@]31C(=O)Nc1c3cccc1)C)c1ccc(cc1)OC)/C(=C/c1ccc(cc1)OC)CCC2
• Title of publication: 10''-(4-Methoxybenzylidene)-5'',4'-bis(4-methoxyphenyl)-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: Chen, Hong-Liang; Feng, Ya-Qing; Hu, Xiao-Fen; Liu, Xin-Gang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2086 - o2088
• a: 10.6294 ± 0.0019 Å
• b: 13.299 ± 0.002 Å
• c: 13.702 ± 0.002 Å
• α: 104.778 ± 0.003°
• β: 95.84 ± 0.003°
• γ: 91.828 ± 0.003°
• Cell volume: 1859.8 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.126
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes