Information card for entry 2212104

Structure parameters

• Common name: Spiro[4.3']oxindole-spiro[5.2"]cyclooctanone-6-phenyl- thiapyrrolizidine
• Chemical name: 7-Phenyl-cyclooctane-1-spiro-6'-2-thiapyrrolizidine-5'-spiro-3''-indole- 2,2''(3H)-dione
• Formula: C26 H28 N2 O2 S
• Calculated formula: C26 H28 N2 O2 S
• SMILES: [C@@]12([C@@]3([C@H]([C@@H]4CSCN24)c2ccccc2)C(=O)CCCCCC3)C(=O)Nc2ccccc12.[C@]12([C@]3([C@@H]([C@H]4CSCN24)c2ccccc2)C(=O)CCCCCC3)C(=O)Nc2ccccc12
• Title of publication: 7-Phenylcyclooctane-1-spiro-6'-2-thiapyrrolizidine-5'-spiro-3''-indole-2,2''(3<i>H</i>)-dione
• Authors of publication: D. Gayathri; S. Kalyani; D. Velmurugan; K. Ravikumar; M. Poornachandran
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o852 - o854
• a: 9.0901 ± 0.0006 Å
• b: 10.5013 ± 0.0007 Å
• c: 12.7508 ± 0.0008 Å
• α: 79.865 ± 0.001°
• β: 71.504 ± 0.001°
• γ: 68.568 ± 0.001°
• Cell volume: 1071.99 ± 0.12 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: 0.0499
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes