Information card for entry 2211764

Structure parameters

• Chemical name: 4'-(4-Methoxyphenyl)-1'-methyl-5-diphenyl-5,6,7,8,9,10-hexahydro-1,3- cyclooctapyrimidino[2,3-b]thiazole-2-spiro-3'-pyrrolidine-2'-spiro-3''- 1H-indole-2'',3(2H,3''H)-dione
• Formula: C36 H36 N4 O3 S
• Calculated formula: C36 H36 N4 O3 S
• SMILES: [C@]12([C@]3([C@@H](CN2C)c2ccc(cc2)OC)C(=O)N2[C@@H](c4ccccc4)C4=C(CCCCCC4)N=C2S3)C(=O)Nc2ccccc12.[C@@]12([C@@]3([C@H](CN2C)c2ccc(cc2)OC)C(=O)N2[C@H](c4ccccc4)C4=C(CCCCCC4)N=C2S3)C(=O)Nc2ccccc12
• Title of publication: 4'-(4-Methoxyphenyl)-1'-methyl-5-diphenyl-5,6,7,8,9,10-hexahydro-1,3-cyclooctapyrimidino[2,3-<i>b</i>]thiazole-2-spiro-3'-pyrrolidine-2'-spiro-3''-1<i>H</i>-indole-2'',3(2<i>H</i>,3''<i>H</i>)-dione
• Authors of publication: R. Prakash; D. Gayathri; D. Velmurugan; K. Ravikumar; M. Poornachandran
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o129 - o131
• a: 11.4459 ± 0.0019 Å
• b: 12.085 ± 0.002 Å
• c: 13.612 ± 0.002 Å
• α: 69.568 ± 0.003°
• β: 65.586 ± 0.003°
• γ: 71.038 ± 0.003°
• Cell volume: 1570.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0875
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes