Information card for entry 2008548

Structure parameters

• Chemical name: 8b,8c-dibenzoyl-4b,8b,8c,8d-tetrahydrodibenzo[a,f]cyclopropa[cd]pentalene-4b -carbaldehyde
• Formula: C31 H20 O3
• Calculated formula: C31 H20 O3
• SMILES: O=C[C@]12c3ccccc3[C@@]3([C@H](c4c1cccc4)[C@]23C(=O)c1ccccc1)C(=O)c1ccccc1.O=C[C@@]12c3ccccc3[C@]3([C@@H](c4c1cccc4)[C@@]23C(=O)c1ccccc1)C(=O)c1ccccc1
• Title of publication: Regioselectivity in dibenzobarrelene photorearrangements: photoproducts derived from 9-substituted-dibenzobarrelenes
• Authors of publication: Muneer, M.; Ramaiah, D.; Ajitkumar, E. S.; Sajimon, M. C.; Rath, Nigam P.; George, M. V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 6
• Pages of publication: 996 - 1000
• a: 8.7836 ± 0.0006 Å
• b: 16.5431 ± 0.0013 Å
• c: 15.5118 ± 0.0011 Å
• α: 90°
• β: 93.117 ± 0.006°
• γ: 90°
• Cell volume: 2250.7 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• 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: 0.078
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes