Information card for entry 2008131

Structure parameters

• Chemical name: 2-benzyl-2-hydroxycyclohexanone
• Formula: C13 H16 O2
• Calculated formula: C13 H16 O2
• SMILES: O=C1C(O)(CCCC1)Cc1ccccc1
• Title of publication: 2-Benzyl-2-hydroxycyclohexanone
• Authors of publication: McCullough, Kevin J.; Perner, Iris; Rosair, Georgina M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 2
• Pages of publication: 268 - 270
• a: 10.857 ± 0.003 Å
• b: 11.2892 ± 0.0009 Å
• c: 18.5162 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2269.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0882
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No