Information card for entry 2216589

Structure parameters

• Chemical name: 3-Benzylidene-8-methoxy-6-methylchroman-4-one
• Formula: C18 H16 O3
• Calculated formula: C18 H16 O3
• SMILES: O1c2c(C(=O)C(=C/c3ccccc3)/C1)cc(cc2OC)C
• Title of publication: 3-Benzylidene-8-methoxy-6-methylchroman-4-one
• Authors of publication: A. Marx; R. Suresh; Charles Christoper Kanagam; V. Manivannan; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4530 - o4530
• a: 13.0081 ± 0.0009 Å
• b: 8.1407 ± 0.0005 Å
• c: 13.758 ± 0.001 Å
• α: 90°
• β: 107.522 ± 0.005°
• γ: 90°
• Cell volume: 1389.31 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes