Information card for entry 2209269

Structure parameters

• Chemical name: (+)-6-Amino-2-(2-thienyl)-1,4-thiazepan-5-one
• Formula: C9 H12 N2 O S2
• Calculated formula: C9 H12 N2 O S2
• SMILES: S1[C@@H](CNC(=O)[C@@H](N)C1)c1sccc1
• Title of publication: (2<i>R,6{ıt S)-</i>}6-Amino-2-(2-thienyl)-1,4-thiazepan-5-one
• Authors of publication: Dan-Hua Wang; Yuan-Jiang Pan; Xiu-Rong Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2337 - o2338
• a: 6.314 ± 0.003 Å
• b: 9.785 ± 0.003 Å
• c: 17.289 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1068.2 ± 0.7 ų
• Cell temperature: 298 ± 1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes