Information card for entry 2007437

Structure parameters

• Chemical name: 4-Benzoyl-6-(4-methoxybenzylidene)-3-phenyl-2-oxa-3-azabicyclo[3.3.0]oct-7-ene
• Formula: C27 H23 N O3
• Calculated formula: C27 H23 N O3
• SMILES: O1N([C@H]([C@H]2[C@@H]1C=CC\2=C\c1ccc(OC)cc1)C(=O)c1ccccc1)c1ccccc1.O1N([C@@H]([C@@H]2[C@H]1C=CC\2=C\c1ccc(OC)cc1)C(=O)c1ccccc1)c1ccccc1
• Title of publication: 4-Benzoyl-6-(4-methoxybenzylidene)-3-phenyl-2-oxa-3-azabicyclo[3.3.0]oct-7-ene
• Authors of publication: Kubicki, Marek M.; Blacque, Olivier; Djapa, Francis; Ciamala, Kabula; Vebrel, Joël
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 7
• Pages of publication: 1027 - 1028
• a: 9.542 ± 0.005 Å
• b: 10.327 ± 0.006 Å
• c: 11.857 ± 0.009 Å
• α: 114.41 ± 0.05°
• β: 90.7 ± 0.05°
• γ: 96.61 ± 0.05°
• Cell volume: 1054.6 ± 1.2 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.165
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No