Information card for entry 2012932

Structure parameters

• Chemical name: 2,6-bis(hydroxymethyl)-4-methylphenol
• Formula: C9 H12 O3
• Calculated formula: C9 H12 O3
• SMILES: OCc1c(O)c(cc(c1)C)CO
• Title of publication: Hydrogen-bonded assemblages in 2,6-bis(hydroxymethyl)-4-<i>R</i>-phenol, with <i>R</i>~= methyl, methoxy, phenoxy and 1-(4-methoxyphenyl)-1-methylethyl
• Authors of publication: Masci, Bernardo; Thuéry, Pierre
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 9
• Pages of publication: o575 - o579
• a: 8.4545 ± 0.0005 Å
• b: 12.5846 ± 0.0008 Å
• c: 8.4726 ± 0.0005 Å
• α: 90°
• β: 116.269 ± 0.003°
• γ: 90°
• Cell volume: 808.36 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0632
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes