Information card for entry 2221992

Structure parameters

• Chemical name: (±)-Ethyl 6-(6-methoxy-2-naphthyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
• Formula: C27 H26 O4
• Calculated formula: C27 H26 O4
• SMILES: CCOC(=O)C1C(=O)C=C(CC1c1ccc2c(c1)ccc(c2)OC)c1ccc(cc1)C
• Title of publication: (±)-Ethyl 6-(6-methoxy-2-naphthyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
• Authors of publication: Li, Hongqi; Mayekar, A. N.; Narayana, B.; Yathirajan, H. S.; Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1186
• a: 18.8013 ± 0.001 Å
• b: 11.3604 ± 0.0006 Å
• c: 10.2356 ± 0.0006 Å
• α: 90°
• β: 93.43 ± 0.002°
• γ: 90°
• Cell volume: 2182.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.064
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes