Information card for entry 4023402

Structure parameters

• Chemical name: (R)-1-(4-Bromo-benzenesulfonyl)-3,3-dimethyl-pyrrolidine-2-carboxylic acid amide
• Formula: C15 H23 Br N2 O4 S
• Calculated formula: C15 H23 Br N2 O4 S
• SMILES: Brc1ccc(S(=O)(=O)N2[C@H](C(CC2)(C)C)C(=O)N)cc1.OCC
• Title of publication: Benzyl 2-Cyano-3,3-Dimethyl-1-pyrrolidinecarboxylate, a Versatile Intermediate for the Synthesis of 3,3-Dimethylproline Derivatives
• Authors of publication: Jesus R. Medina; Charles W. Blackledge; Karl F. Erhard; Jeffrey M. Axten; William H. Miller
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 3946 - 3949
• a: 7.0483 ± 0.001 Å
• b: 8.209 ± 0.0014 Å
• c: 16.012 ± 0.003 Å
• α: 87.624 ± 0.013°
• β: 86.823 ± 0.012°
• γ: 88.264 ± 0.013°
• Cell volume: 923.9 ± 0.3 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No