Information card for entry 2209632

Structure parameters

• Chemical name: 7-(p-Tolylsulfonyl)-7-azabicyclo[4.1.0]heptane
• Formula: C13 H17 N O2 S
• Calculated formula: C13 H17 N O2 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)N1[C@@H]2[C@H]1CCCC2
• Title of publication: 7-(<i>p</i>-Tolylsulfonyl)-7-azabicyclo[4.1.0]heptane
• Authors of publication: Zhen Yang; Ming-Jie Zhang; Jie Zhu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o3133 - o3134
• a: 8.1431 ± 0.001 Å
• b: 15.0711 ± 0.0016 Å
• c: 10.8067 ± 0.0011 Å
• α: 90°
• β: 93.266 ± 0.007°
• γ: 90°
• Cell volume: 1324.1 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0916
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes