Information card for entry 2225233

Structure parameters

• Chemical name: 2-Propyl 3,3-dibromo-2-hydroxypyrrolidine-1-carboxylate
• Formula: C8 H13 Br2 N O3
• Calculated formula: C8 H13 Br2 N O3
• SMILES: BrC1(Br)C(O)N(CC1)C(=O)OC(C)C
• Title of publication: 2-Propyl 3,3-dibromo-2-hydroxypyrrolidine-1-carboxylate
• Authors of publication: Nichol, Gary S.; Gunawan, Steven; Xu, Zhigang; Dietrich, Justin; Hulme, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o597
• a: 10.1061 ± 0.0005 Å
• b: 5.9914 ± 0.0003 Å
• c: 18.5496 ± 0.0009 Å
• α: 90°
• β: 95.88 ± 0.002°
• γ: 90°
• Cell volume: 1117.26 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes