Information card for entry 7213219

Structure parameters

• Formula: C18 H27 N O2 S
• Calculated formula: C18 H27 N O2 S
• SMILES: S1CNC(=O)[C@@H]1Cc1cc(c(O)c(c1)C(C)(C)C)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: 9.392 ± 0.002 Å
• b: 10.962 ± 0.002 Å
• c: 17.823 ± 0.004 Å
• α: 90°
• β: 94.29 ± 0.03°
• γ: 90°
• Cell volume: 1829.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections: 0.1571
• Weighted residual factors for significantly intense reflections: 0.1413
• Goodness-of-fit parameter for all reflections: 0.942
• Goodness-of-fit parameter for significantly intense reflections: 0.941
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No