Information card for entry 7120729

Structure parameters

• Chemical name: 3-Acetyl-2-benzyl-4,7-diphenylbicyclo[3.3.1]non-2-en-9-one
• Formula: C30 H28 O2
• Calculated formula: C30 H28 O2
• SMILES: C(c1ccccc1)C1=C([C@@H](c2ccccc2)[C@@H]2C[C@@H](c3ccccc3)C[C@H]1C2=O)C(=O)C.C(c1ccccc1)C1=C([C@H](c2ccccc2)[C@H]2C[C@H](c3ccccc3)C[C@@H]1C2=O)C(=O)C
• Title of publication: Stereoselective synthesis of bicyclo[3.n.1]alkenone frameworks by Lewis acid-catalysis
• Authors of publication: Pathipati, Stalin R.; Eriksson, Lars; Selander, Nicklas
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 11.6026 ± 0.0003 Å
• b: 16.1479 ± 0.0004 Å
• c: 12.6458 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2369.29 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No