Information card for entry 4026133

Structure parameters

• Formula: C10 H15 N O2 S
• Calculated formula: C10 H15 N O2 S
• SMILES: N1C(=S)C[C@H]2CC3([C@@H]1CC2)OCCO3
• Title of publication: An Asymmetric Synthesis of (2S,5S)-5-Substituted Azepane-2-Carboxylate Derivatives
• Authors of publication: Donn G. Wishka; Marion Bédard; Katherine E. Brighty; Richard A. Buzon; Kathleen A. Farley; Michael W. Fichtner; Goss S. Kauffman; Jaap Kooistra; Jason G. Lewis; Hardwin O'Dowd; Ivan J. Samardjiev; Brian Samas; Geeta Yalamanchi; Mark C. Noe
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 1937 - 1940
• a: 6.9899 ± 0.0002 Å
• b: 22.4792 ± 0.0007 Å
• c: 6.8185 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1071.37 ± 0.07 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0789
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.1612
• Weighted residual factors for all reflections included in the refinement: 0.1631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No