Information card for entry 2217138

Structure parameters

• Chemical name: 8-Methoxy-3-(4-methylbenzylidene)-6-(prop-1-enyl)chroman-4-one
• Formula: C21 H20 O3
• Calculated formula: C21 H20 O3
• SMILES: O1c2c(cc(cc2OC)/C=C/C)C(=O)/C(=C/c2ccc(cc2)C)C1
• Title of publication: 8-Methoxy-3-(4-methylbenzylidene)-6-(prop-1-enyl)chroman-4-one
• Authors of publication: A. Marx; R. Suresh; Charles C. Kanakam; V. Manivannan; Chandhra Sekhar Vasam
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o27 - o27
• a: 6.855 ± 0.0005 Å
• b: 11.6264 ± 0.0008 Å
• c: 20.9669 ± 0.0014 Å
• α: 90°
• β: 96.947 ± 0.001°
• γ: 90°
• Cell volume: 1658.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes