Information card for entry 2234640

Structure parameters

• Chemical name: 4-Benzyl-8-phenyl-1-thia-4-azaspiro[4.5]decan-3-one
• Formula: C21 H23 N O S
• Calculated formula: C21 H23 N O S
• SMILES: S1CC(=O)N(Cc2ccccc2)C21CCC(CC2)c1ccccc1
• Title of publication: 4-Benzyl-8-phenyl-1-thia-4-azaspiro[4.5]decan-3-one
• Authors of publication: Fun, Hoong-Kun; Chia, Tze Shyang; Shanmugavelan, Poovan; Ponnuswamy, Alagusundaram
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1438
• a: 9.8299 ± 0.0009 Å
• b: 15.3823 ± 0.0014 Å
• c: 12.0833 ± 0.001 Å
• α: 90°
• β: 108.717 ± 0.004°
• γ: 90°
• Cell volume: 1730.4 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• 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: 0.1164
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes