Information card for entry 2205591

Structure parameters

• Chemical name: 2-(2,3-Dimethoxyphenyl)chroman-4-one
• Formula: C17 H16 O4
• Calculated formula: C17 H16 O4
• SMILES: O1C(CC(=O)c2ccccc12)c1c(OC)c(OC)ccc1
• Title of publication: 2-(2,3-Dimethoxyphenyl)chroman-4-one
• Authors of publication: Hui Wu; Zhou Xu; Jun Zhou; Yongmin Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o1095 - o1096
• a: 7.547 ± 0.003 Å
• b: 9.122 ± 0.002 Å
• c: 11.437 ± 0.003 Å
• α: 107.905 ± 0.002°
• β: 108.506 ± 0.004°
• γ: 92.139 ± 0.003°
• Cell volume: 702.5 ± 0.4 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: 0.1093
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes