Information card for entry 2233817

Structure parameters

• Chemical name: (<i>E</i>)-6-Methyl-3-(2-methylbenzylidene)chroman-2-one
• Formula: C18 H16 O2
• Calculated formula: C18 H16 O2
• SMILES: c1cccc(c1/C=C\1C(=O)Oc2ccc(cc2C1)C)C
• Title of publication: (<i>E</i>)-6-Methyl-3-(2-methylbenzylidene)chroman-2-one
• Authors of publication: Vijayakumar, S.; Murugavel, S.; Kannan, D.; Bakthadoss, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o791
• a: 9.1331 ± 0.0002 Å
• b: 17.8838 ± 0.0005 Å
• c: 9.6443 ± 0.0003 Å
• α: 90°
• β: 118.056 ± 0.001°
• γ: 90°
• Cell volume: 1390.14 ± 0.07 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.152
• 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