Information card for entry 2207146

Structure parameters

• Chemical name: 1'-Methyl-4',5-diphenyl-5,6,7,8,9,10-hexahydro-1,3- cycloheptapyrimidino[2,3-b]thiazole-2-spiro-3'-pyrrolidine-2'-spiro- 3''-1H-indole-2'',3(2H,3''H)-dione
• Formula: C34 H32 N4 O2 S
• Calculated formula: C34 H32 N4 O2 S
• SMILES: S1[C@]2([C@H](CN([C@]32C(=O)Nc2ccccc32)C)c2ccccc2)C(=O)N2C1=NC1=C(CCCCC1)[C@H]2c1ccccc1.S1[C@@]2([C@@H](CN([C@@]32C(=O)Nc2ccccc32)C)c2ccccc2)C(=O)N2C1=NC1=C(CCCCC1)[C@@H]2c1ccccc1
• Title of publication: 1'-Methyl-4',5-diphenyl-5,6,7,8,9,10-hexahydro-1,3-cycloheptapyrimidino[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: D. Gayathri; D. Velmurugan; K. Ravikumar; M. Purvachandran; R. Raghunathan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3556 - o3558
• a: 10.483 ± 0.001 Å
• b: 12.133 ± 0.001 Å
• c: 12.87 ± 0.001 Å
• α: 96.24 ± 0.01°
• β: 108.27 ± 0.01°
• γ: 107.14 ± 0.01°
• Cell volume: 1448.5 ± 0.3 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: 0.0489
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes