Information card for entry 7018869

Structure parameters

• Common name: Bromoalaninemethylester
• Chemical name: R-3-Bromoalaninemethylesterhydrobromide
• Formula: C4 H9 Br2 N O2
• Calculated formula: C4 H9 Br2 N O2
• SMILES: [Br-].BrC[C@H]([NH3+])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: 5.2531 ± 0.0006 Å
• b: 11.825 ± 0.0013 Å
• c: 13.8956 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 863.17 ± 0.17 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0248
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0476
• Weighted residual factors for all reflections included in the refinement: 0.0481
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No