Information card for entry 2216922

Structure parameters

• Chemical name: 8-Ethoxy-3-(4-isopropylbenzylidene)-6-methylchroman-4-one
• Formula: C22 H24 O3
• Calculated formula: C22 H24 O3
• SMILES: CCOc1cc(C)cc2c1OC/C(=C\c1ccc(cc1)C(C)C)C2=O
• Title of publication: 8-Ethoxy-3-(4-isopropylbenzylidene)-6-methylchroman-4-one
• Authors of publication: A. Marx; V. Manivannan; R. Suresh; Charles C. Kanagam; B. Sridhar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o328 - o328
• a: 10.3568 ± 0.0009 Å
• b: 16.8154 ± 0.0015 Å
• c: 10.8962 ± 0.001 Å
• α: 90°
• β: 99.873 ± 0.001°
• γ: 90°
• Cell volume: 1869.5 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0714
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1451
• Weighted residual factors for all reflections included in the refinement: 0.1584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes