Information card for entry 2226130

Structure parameters

• Common name: 2,2-Dimethyl-5-hydroxy-7-methoxy-6-acetylchromene
• Chemical name: 1-(5-Hydroxy-7-methoxy-2,2-dimethyl-2<i>H</i>-chromen-6-yl)ethan-1-one
• Formula: C14 H16 O4
• Calculated formula: C14 H16 O4
• SMILES: O1C(C=Cc2c(O)c(c(OC)cc12)C(=O)C)(C)C
• Title of publication: 1-(5-Hydroxy-7-methoxy-2,2-dimethyl-2<i>H</i>-chromen-6-yl)ethan-1-one
• Authors of publication: Liu, Bingjing; Chen, Guangying; Cen, Changchun; Song, Xinming; Han, Changri
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1441
• a: 7.3797 ± 0.0009 Å
• b: 8.0066 ± 0.001 Å
• c: 11.2878 ± 0.0014 Å
• α: 77.948 ± 0.001°
• β: 77.411 ± 0.001°
• γ: 84.465 ± 0.002°
• Cell volume: 635.67 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.1591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes