Information card for entry 2234174

Structure parameters

• Chemical name: 3-(3-Methoxybenzylidene)chroman-4-one
• Formula: C17 H14 O3
• Calculated formula: C17 H14 O3
• SMILES: c12c(C(=O)/C(=C/c3cc(ccc3)OC)CO2)cccc1
• Title of publication: 3-(3-Methoxybenzylidene)chroman-4-one
• Authors of publication: Gopaul, Kaalin; Shaikh, Mahidansha; Ramjugernath, Deresh; Koorbanally, Neil A.; Omondi, Bernard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1006
• a: 12.4143 ± 0.0009 Å
• b: 6.7141 ± 0.0005 Å
• c: 16.0031 ± 0.001 Å
• α: 90°
• β: 98.658 ± 0.004°
• γ: 90°
• Cell volume: 1318.67 ± 0.16 ų
• Cell temperature: 446 ± 2 K
• Ambient diffraction temperature: 446 ± 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: 0.0642
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes