Information card for entry 2214770

Structure parameters

• Chemical name: <i>tert</i>-Butyl 3-(4-bromophenylsulfonyl)pyrrolidine-1-carboxylate
• Formula: C15 H20 Br N O4 S
• Calculated formula: C15 H20 Br N O4 S
• SMILES: Brc1ccc(S(=O)(=O)C2CCN(C(=O)OC(C)(C)C)C2)cc1
• Title of publication: <i>tert</i>-Butyl 3-(4-bromophenylsulfonyl)pyrrolidine-1-carboxylate
• Authors of publication: Yao, Zheng; Li, Zhi-Gang; Deng, Jian-Cheng; Xu, Jing-Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3485 - o3485
• a: 18.424 ± 0.001 Å
• b: 18.424 ± 0.001 Å
• c: 10.1082 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3431.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes