Information card for entry 7018868

Structure parameters

• Common name: R-3-Boc-Bromalaninemethylester
• Chemical name: R-3-(t-Butyloxycarbonyl)-Bromalaninemethylester
• Formula: C9 H15 Br N O4
• Calculated formula: C9 H15 Br N O4
• SMILES: BrC[C@H](NC(=O)OC(C)(C)C)C(=O)OC
• Title of publication: Modelling the site of bromide binding in vanadate-dependent bromoperoxidases.
• Authors of publication: Kraehmer, Verena; Rehder, Dieter
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 17
• Pages of publication: 5225 - 5234
• a: 9.3204 ± 0.0019 Å
• b: 5.1021 ± 0.001 Å
• c: 13.905 ± 0.003 Å
• α: 90°
• β: 108.297 ± 0.003°
• γ: 90°
• Cell volume: 627.8 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No