Information card for entry 2003263

Structure parameters

• Chemical name: N-(2R)-bromopropionyl-(2S)-proline methyl ester
• Formula: C9 H14 Br N O3
• Calculated formula: C9 H14 Br N O3
• SMILES: Br[C@H](C)C(=O)N1CCC[C@H]1C(=O)OC
• Title of publication: <i>N</i>-[2(<i>R</i>)-Bromopropanoyl]-(2<i>S</i>)-proline Methyl Ester
• Authors of publication: Ingham, S. L.; Lenman, M. M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 3
• Pages of publication: 537 - 538
• a: 9.793 ± 0.001 Å
• b: 9.793 ± 0.001 Å
• c: 9.978 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 828.7 ± 0.2 ų
• Cell temperature: 293 ± 10 K
• Ambient diffraction temperature: 293 ± 10 K
• Number of distinct elements: 5
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for all reflections: 0.0944
• Weighted residual factors for significantly intense reflections: 0.0909
• Goodness-of-fit parameter for all reflections: 1.124
• Goodness-of-fit parameter for significantly intense reflections: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No