Information card for entry 2211111

Structure parameters

• Common name: 2-(5-Bromo-2-hydroxy-benzylamino)-ethanesulfonic acid monohydrate
• Chemical name: 2-(5-Bromo-2-hydroxybenzylammonio)ethanesulfonate monohydrate
• Formula: C9 H14 Br N O5 S
• Calculated formula: C9 H14 Br N O5 S
• SMILES: Brc1ccc(c(c1)C[NH2+]CCS(=O)(=O)[O-])O.O
• Title of publication: 2-(5-Bromo-2-hydroxybenzylammonio)ethanesulfonate monohydrate
• Authors of publication: Yu Xiao; Shi-Xiang Gao; Cheng Sun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5217 - o5219
• a: 27.368 ± 0.006 Å
• b: 6.1907 ± 0.0012 Å
• c: 15.137 ± 0.003 Å
• α: 90°
• β: 101.14 ± 0.03°
• γ: 90°
• Cell volume: 2516.3 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes