Information card for entry 2211289

Structure parameters

• Common name: N-(4-bromo-2-hydroxybenzyl)alanine
• Chemical name: 3-(5-Bromo-2-hydroxybenzylammonio)propanoate
• Formula: C10 H12 Br N O3
• Calculated formula: C10 H12 Br N O3
• SMILES: Brc1ccc(O)c(c1)C[NH2+]CCC(=O)[O-]
• Title of publication: 3-(5-Bromo-2-hydroxybenzylammonio)propanoate
• Authors of publication: Yin, Xiu-Ju; Cai, Jin-Hua; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5409 - o5410
• a: 13.971 ± 0.004 Å
• b: 14.28 ± 0.004 Å
• c: 5.553 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1107.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes