Information card for entry 2008550

Structure parameters

• Chemical name: 8b,8c-dibenzoyl-4b-nitro-4b,8b,8c,8d- tetrahydrodibenzo[a,f]cyclopropa[cd]pentalene
• Formula: C30 H19 N O4
• Calculated formula: C30 H19 N O4
• SMILES: O=N(=O)[C@]12c3ccccc3[C@@H]3[C@](c4c1cccc4)([C@]23C(=O)c1ccccc1)C(=O)c1ccccc1.O=N(=O)[C@@]12c3ccccc3[C@H]3[C@@](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: 16.8684 ± 0.0001 Å
• b: 15.3955 ± 0.0001 Å
• c: 17.52 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4549.9 ± 0.07 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes