Information card for entry 2234310

Structure parameters

• Chemical name: 4,7,8-Trimethyl-2<i>H</i>-chromen-2-one
• Formula: C12 H12 O2
• Calculated formula: C12 H12 O2
• SMILES: O=c1cc(C)c2c(o1)c(C)c(cc2)C
• Title of publication: 4,7,8-Trimethyl-2<i>H</i>-chromen-2-one
• Authors of publication: Yang, Jian-Xin; Tan, Xue-Mei; Wang, Xiang-Hui; Wang, Yin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1014
• a: 7.276 ± 0.003 Å
• b: 18.075 ± 0.006 Å
• c: 7.246 ± 0.003 Å
• α: 90°
• β: 97.055 ± 0.005°
• γ: 90°
• Cell volume: 945.7 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0679
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes