Information card for entry 2214130

Structure parameters

• Chemical name: 1,5-Bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one
• Formula: C21 H22 O5
• Calculated formula: C21 H22 O5
• SMILES: O(c1ccc(cc1OC)/C=C/C(=O)/C=C/c1cc(OC)c(OC)cc1)C
• Title of publication: 1,5-Bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one
• Authors of publication: Butcher, Ray J.; Jasinski, Jerry P.; Yathirajan, H. S.; Bindya, S; Narayana, B.; Sarojini, B. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3115
• a: 19.1646 ± 0.0013 Å
• b: 7.7488 ± 0.0005 Å
• c: 24.8495 ± 0.0017 Å
• α: 90°
• β: 100.414 ± 0.001°
• γ: 90°
• Cell volume: 3629.4 ± 0.4 ų
• Cell temperature: 103 K
• Ambient diffraction temperature: 103 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: 0.0501
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes