Information card for entry 2216019

Structure parameters

• Chemical name: 3-Benzylidene-8-methoxy-6-(prop-2-enyl)chroman-4-one
• Formula: C20 H18 O3
• Calculated formula: C20 H18 O3
• SMILES: O1c2c(C(=O)C(=C/c3ccccc3)/C1)cc(cc2OC)CC=C
• Title of publication: 3-Benzylidene-8-methoxy-6-(prop-2-enyl)chroman-4-one
• Authors of publication: R. Suresh; Charles C. Kanagam; P. R. Umarani; V. Manivannan; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4248 - o4248
• a: 8.9229 ± 0.0005 Å
• b: 14.091 ± 0.0006 Å
• c: 12.3493 ± 0.0006 Å
• α: 90°
• β: 92.93 ± 0.004°
• γ: 90°
• Cell volume: 1550.68 ± 0.13 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes