Information card for entry 7206517

Structure parameters

• Common name: 3-hydroxybenzylalcohol Form I
• Chemical name: 3-hydroxybenzylalcohol Form I
• Formula: C7 H8 O2
• Calculated formula: C7 H8 O2
• SMILES: c1(cc(ccc1)O)CO
• Title of publication: OHphenol⋯OHalcohol hydrogen-bonding as the preferred hydrogen-bonded interaction in the crystal structures of three isomers of methylolphenol: analysis of hydrogen-bonding interactions in phenol and alcohol containing molecules
• Authors of publication: Lemmerer, Andreas; Esterhuysen, Catharine
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 19
• Pages of publication: 5773
• a: 8.1989 ± 0.0012 Å
• b: 11.5438 ± 0.0018 Å
• c: 14.516 ± 0.002 Å
• α: 113.323 ± 0.005°
• β: 90°
• γ: 90°
• Cell volume: 1261.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 21/b 1 1
• Hall space group symbol: -P 2xab
• Residual factor for all reflections: 0.1159
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No