Information card for entry 2242497

Structure parameters

• Chemical name: 3-Hydroxy-2-(4-hydroxy-3-methoxyphenylmethyl)-5,5-dimethylcyclohex-2-enone
• Formula: C16 H20 O4
• Calculated formula: C16 H20 O4
• SMILES: O=C1CC(CC(=C1Cc1cc(OC)c(O)cc1)O)(C)C
• Title of publication: Crystal structure of 3-hydroxy-2-(4-hydroxy-3-methoxyphenylmethyl)-5,5-dimethylcyclohex-2-enone
• Authors of publication: Stikute, Agnese; Skestere, Karina; Mierina, Inese; Mishnev, Anatoly; Jure, Mara
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 6
• Pages of publication: 796 - 798
• a: 9.3504 ± 0.0003 Å
• b: 13.6265 ± 0.0004 Å
• c: 22.879 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2915.09 ± 0.17 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 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: 0.1019
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes