Information card for entry 2212495

Structure parameters

• Chemical name: (3Z)-2-Benzyl-3-benzylidene-6-phenyl-2-azabicyclo[2.2.2]octan-5-one
• Formula: C27 H25 N O
• Calculated formula: C27 H25 N O
• SMILES: [C@H]1([C@H]2C(=O)/C(=C/c3ccccc3)[C@H](CC2)N1Cc1ccccc1)c1ccccc1.[C@@H]1([C@@H]2C(=O)/C(=C/c3ccccc3)[C@@H](CC2)N1Cc1ccccc1)c1ccccc1
• Title of publication: (3<i>Z</i>)-2-Benzyl-3-benzylidene-6-phenyl-2-azabicyclo[2.2.2]octan-5-one
• Authors of publication: B. Sridhar; K. Ravikumar; M. Mahesh; V. V. Narayana Reddy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1500 - o1501
• a: 9.5155 ± 0.0007 Å
• b: 17.6544 ± 0.0013 Å
• c: 12.4242 ± 0.0009 Å
• α: 90°
• β: 97.464 ± 0.001°
• γ: 90°
• Cell volume: 2069.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0493
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes