Information card for entry 2217428

Structure parameters

• Chemical name: 1'-Phenyl-6'-thiacycloheptane-1-spiro-2'-perhydropyrrolizine-3'-spiro-3''- indoline-2,2''-dione
• Formula: C25 H26 N2 O2 S
• Calculated formula: C25 H26 N2 O2 S
• SMILES: [C@@]12([C@@]3([C@H]([C@@H]4CSCN24)c2ccccc2)C(=O)CCCCC3)C(=O)Nc2ccccc12.[C@]12([C@]3([C@@H]([C@H]4CSCN24)c2ccccc2)C(=O)CCCCC3)C(=O)Nc2ccccc12
• Title of publication: 1'-Phenyl-6'-thiacycloheptane-1-spiro-2'-perhydropyrrolizine-3'-spiro-3''-indoline-2,2''-dione
• Authors of publication: S. Sundaramoorthy; D. Gayathri; D. Velmurugan; M. Poornachandran; K. Ravikumar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o488 - o488
• a: 8.9846 ± 0.001 Å
• b: 10.3564 ± 0.0011 Å
• c: 12.8124 ± 0.0014 Å
• α: 80.147 ± 0.002°
• β: 71.012 ± 0.002°
• γ: 67.497 ± 0.002°
• Cell volume: 1040 ± 0.2 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: 0.0763
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes