Information card for entry 2201941

Structure parameters

• Chemical name: 3-Benzyl-7,7-dimethyl-9-phenyl-1-thia-3-aza-7-azoniaspiro[4.4]nonane-2,4-dione iodide
• Formula: C21 H23 I N2 O2 S
• Calculated formula: C21 H23 I N2 O2 S
• SMILES: [I-].S1C(=O)N(C(=O)[C@]21C[N+](C[C@H]2c1ccccc1)(C)C)Cc1ccccc1.[I-].S1C(=O)N(C(=O)[C@@]21C[N+](C[C@@H]2c1ccccc1)(C)C)Cc1ccccc1
• Title of publication: 3-Benzyl-7,7-dimethyl-9-phenyl-1-thia-3-aza-7-azoniaspiro[4.4]nonane-2,4-dione iodide
• Authors of publication: Li, Xiao-Fang; Feng, Ya-Qing; You, Xu-Dong; Xu, Mian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 5
• Pages of publication: o677 - o678
• a: 20.791 ± 0.007 Å
• b: 7.606 ± 0.003 Å
• c: 13.484 ± 0.005 Å
• α: 90°
• β: 90.685 ± 0.005°
• γ: 90°
• Cell volume: 2132.2 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes