Information card for entry 1508394

Structure parameters

• Chemical name: ethyl 4-(4-hydroxyphenyl) -6-(6-methoxy-2-naphthyl)-2-oxocyclohex -3-ene-1-carboxylate
• Formula: C26 H24 O5
• Calculated formula: C26 H24 O5
• SMILES: Oc1ccc(cc1)C1=CC(=O)[C@@H]([C@H](C1)c1ccc2c(c1)ccc(c2)OC)C(=O)OCC.Oc1ccc(cc1)C1=CC(=O)[C@H]([C@@H](C1)c1ccc2c(c1)ccc(c2)OC)C(=O)OCC
• Title of publication: Crystal and Molecular Structure Studies of Ethyl 4-(4-Hydroxyphenyl)-6-(6-methoxy-2-naphthyl)-2-oxocyclohex-3-ene-1-carboxylate and Ethyl 4-(3-Bromophenyl)-6-(6-methoxy-2-naphthyl)-2-oxocyclohex-3-ene-1-carboxylate
• Authors of publication: Kaur, Manpreet; Jasinski, Jerry P.; Butcher, Ray J.; Yathirajan, Hemmige S.; Mayekar, Anil N.; Narayana, Badiadka
• Journal of publication: Crystals
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 3
• Pages of publication: 1239 - 1247
• a: 25.4114 ± 0.0005 Å
• b: 8.4744 ± 0.0001 Å
• c: 20.6921 ± 0.0004 Å
• α: 90°
• β: 108.328 ± 0.002°
• γ: 90°
• Cell volume: 4229.93 ± 0.14 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0961
• Residual factor for significantly intense reflections: 0.0938
• Weighted residual factors for significantly intense reflections: 0.2313
• Weighted residual factors for all reflections included in the refinement: 0.2328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No