Information card for entry 7151377

Structure parameters

• Common name: 2-hydroxy-6-(4-methoxybencyliden)-2-(1-(4- methoxyphenyl)ethyl)cyclohexanone
• Chemical name: 2-hydroxy-6-(4-methoxybencyliden)-2-[1-(4-methoxyphenyl)ethyl]cyclohexanone
• Formula: C23 H26 O4
• Calculated formula: C23 H26 O4
• SMILES: O=C1[C@@](O)(CCC/C1=C\c1ccc(OC)cc1)[C@@H](C)c1ccc(OC)cc1.O=C1[C@](O)(CCC/C1=C\c1ccc(OC)cc1)[C@H](C)c1ccc(OC)cc1
• Title of publication: 1,3-Bis(diarylmethylidene)-2-methylidenecyclohexanes in cycloaddition and cyclodimerization reactions. The role of stereoelectronic factors
• Authors of publication: Klimova, Elena I.; García, Marcos Martínez; Klimova, Tatiana; Ortega, S. Hernandez; Bakinovsky, Leon V.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 7
• Pages of publication: 1210
• a: 12.915 ± 0.002 Å
• b: 5.694 ± 0.001 Å
• c: 27.08 ± 0.003 Å
• α: 90°
• β: 98.69°
• γ: 90°
• Cell volume: 1968.5 ± 0.5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0533
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No