Information card for entry 2005412

Structure parameters

• Chemical name: trans-1,4-dimethyl-7,7-diphenylbicyclo[4.1.0]hepta-2,5-dione
• Formula: C21 H20 O2
• Calculated formula: C21 H20 O2
• SMILES: O=C1[C@]2([C@@H](C(=O)[C@@H](C1)C)C2(c1ccccc1)c1ccccc1)C.O=C1[C@@]2([C@H](C(=O)[C@H](C1)C)C2(c1ccccc1)c1ccccc1)C
• Title of publication: Half-Chair Conformation of <i>trans</i>-1,4-Dimethyl-7,7-diphenylbicyclo[4.1.0]hepta-2,5-dione
• Authors of publication: Moriwaki, H.; Kawamoto, T.; Oshima, T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 9
• Pages of publication: 2269 - 2271
• a: 8.925 ± 0.004 Å
• b: 23.48 ± 0.012 Å
• c: 8.049 ± 0.003 Å
• α: 90°
• β: 96.36 ± 0.03°
• γ: 90°
• Cell volume: 1676.4 ± 1.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.0709
• Goodness-of-fit parameter for significantly intense reflections: 0.81
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No