Information card for entry 2008549

Structure parameters

• Chemical name: 4b-acetyl-8b,8c-dibenzoyl-4b,8b,8c,8d- tetrahydrodibenzo[a,f]cyclopropa[cd]pentalene
• Formula: C32 H22 O3
• Calculated formula: C32 H22 O3
• SMILES: O=C([C@]12c3ccccc3[C@@H]3[C@](c4c1cccc4)([C@]23C(=O)c1ccccc1)C(=O)c1ccccc1)C.O=C([C@@]12c3ccccc3[C@H]3[C@@](c4c1cccc4)([C@@]23C(=O)c1ccccc1)C(=O)c1ccccc1)C
• 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: 9.0656 ± 0.0015 Å
• b: 8.779 ± 0.003 Å
• c: 29.758 ± 0.005 Å
• α: 90°
• β: 94.672 ± 0.013°
• γ: 90°
• Cell volume: 2360.5 ± 1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.22
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes