Information card for entry 1542902

Structure parameters

• Chemical name: 4-(4-Methoxyphenyl)-5,7-dimethylchroman-2-one
• Formula: C18 H18 O3
• Calculated formula: C18 H18 O3
• SMILES: O1C(=O)CC(c2c(cc(cc12)C)C)c1ccc(OC)cc1
• Title of publication: 4-(4-Methoxyphenyl)-5,7-dimethylchroman-2-one
• Authors of publication: Queiroz, Jaqueline Evangelista; Vila Verde, Giuliana Muniz; Pereira, Mariette Miguens; Ramos Silva, Manuela; Aquino, Gilberto L. B.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 3
• Pages of publication: x160430
• a: 16.1115 ± 0.0019 Å
• b: 7.704 ± 0.0009 Å
• c: 23.873 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2963.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0984
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes