Information card for entry 2230688

Structure parameters

• Chemical name: 6-Hydroxy-5,7,8-trimethylchroman-2-one
• Formula: C12 H14 O3
• Calculated formula: C12 H14 O3
• SMILES: O1c2c(C)c(C)c(O)c(C)c2CCC1=O
• Title of publication: 6-Hydroxy-5,7,8-trimethylchroman-2-one
• Authors of publication: Goswami, Shailesh K.; Hanton, Lyall R.; McAdam, C. John; Moratti, Stephen C.; Simpson, Jim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1566 - o1567
• a: 4.5339 ± 0.0006 Å
• b: 16.815 ± 0.002 Å
• c: 13.302 ± 0.002 Å
• α: 90°
• β: 96.495 ± 0.008°
• γ: 90°
• Cell volume: 1007.6 ± 0.2 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 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: 0.089
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1887
• Weighted residual factors for all reflections included in the refinement: 0.2006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes