Information card for entry 7213220

Structure parameters

• Formula: C18 H27 N O2 S
• Calculated formula: C18 H27 N O2 S
• SMILES: S1CNC(=O)C1Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• Title of publication: Molecular basis for the stability relationships between homochiral and racemic crystals of tazofelone: a spectroscopic, crystallographic, and thermodynamic investigation
• Authors of publication: Reutzel-Edens, Susan M.; Russell, Victoria A.; Yu, Lian
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 5
• Pages of publication: 913
• a: 11.313 ± 0.003 Å
• b: 17.082 ± 0.004 Å
• c: 19.324 ± 0.007 Å
• α: 90°
• β: 101.11 ± 0.02°
• γ: 90°
• Cell volume: 3664.4 ± 1.9 ų
• Cell temperature: 293 ± 2 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: 0.0764
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections: 0.2203
• Weighted residual factors for significantly intense reflections: 0.1911
• Goodness-of-fit parameter for all reflections: 1.144
• Goodness-of-fit parameter for significantly intense reflections: 1.174
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No