Information card for entry 2008365

Structure parameters

• Chemical name: 4-(4-methylbenzoyl)-6-(4-methylbenzilidene)-3-phenyl-2oxa-3-azabicyclo[3.3.0] oct-7-ene
• Formula: C28 H25 N O2
• Calculated formula: C28 H25 N O2
• SMILES: O1N([C@H]([C@H]2[C@@H]1C=CC\2=C/c1ccc(cc1)C)C(=O)c1ccc(cc1)C)c1ccccc1.O1N([C@@H]([C@@H]2[C@H]1C=CC\2=C/c1ccc(cc1)C)C(=O)c1ccc(cc1)C)c1ccccc1
• Title of publication: 4-(4-Methylbenzoyl)-6-(4-methylbenzylidene)-3-phenyl-2-oxa-3-azabicyclo[3.3.0]oct-7-ene
• Authors of publication: Djapa, Francis; Ciamala, Kabula; Vebrel, Joël; Kubicki, Marek M.; Blacque, Olivier
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 677 - 678
• a: 12.7246 ± 0.0015 Å
• b: 9.5273 ± 0.0017 Å
• c: 18.451 ± 0.002 Å
• α: 90°
• β: 93.098 ± 0.012°
• γ: 90°
• Cell volume: 2233.6 ± 0.5 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 4
• 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: 0.1658
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for all reflections included in the refinement: 0.1564
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No