Information card for entry 2012753

Structure parameters

• Common name: FV-LAMAL
• Chemical name: 2-[(3-Furyl)(hydroxy)methyl]-2,3-dimethylcyclohexanone
• Formula: C13 H18 O3
• Calculated formula: C13 H18 O3
• SMILES: O=C1[C@]([C@@H](CCC1)C)([C@H](O)c1cocc1)C
• Title of publication: 2-[3-Furyl(hydroxy)methyl]-2,3-dimethylcyclohexanone
• Authors of publication: Esther García G.; Mendoza G., Virgilio; Guzmán-B., José Agustín; Graniel, Luis Angel Maldonado; Hernández-Ortega, Simón
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 6
• Pages of publication: o336 - o338
• a: 7.962 ± 0.003 Å
• b: 8.249 ± 0.004 Å
• c: 18.931 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1243.4 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0845
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No