Information card for entry 2013402

Structure parameters

• Common name: 5-Bromo-2-hydroxybenzyl alcohol
• Chemical name: 4-Bromo-2-hydroxymethyl-phenol
• Formula: C7 H7 Br O2
• Calculated formula: C7 H7 Br O2
• SMILES: Brc1cc(c(O)cc1)CO
• Title of publication: 4-Bromo-2-(hydroxymethyl)phenol: helical hydrogen bonding, <i>R</i>_<b>2</b>^<b>2</b>(12) rings and C—H···π interactions
• Authors of publication: Philip J. Cox
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: o512 - o513
• a: 16.3632 ± 0.0005 Å
• b: 5.3329 ± 0.0002 Å
• c: 8.4108 ± 0.0003 Å
• α: 90°
• β: 100.364 ± 0.002°
• γ: 90°
• Cell volume: 721.98 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes