Information card for entry 2008551

Structure parameters

• Chemical name: 10c-benzoyl-6b-tert-butyl-2-phenyl-10b,10c-dihydro-6bH-dibenzo[a,f]furo[2,3,4- cd]pentalene
• Formula: C34 H28 O2
• Calculated formula: C34 H28 O2
• SMILES: O1C(=C2c3ccccc3[C@@]3(c4ccccc4[C@H]1[C@]23C(=O)c1ccccc1)C(C)(C)C)c1ccccc1.O1C(=C2c3ccccc3[C@]3(c4ccccc4[C@@H]1[C@@]23C(=O)c1ccccc1)C(C)(C)C)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: 16.6439 ± 0.0006 Å
• b: 17.9178 ± 0.0008 Å
• c: 8.3487 ± 0.0003 Å
• α: 90°
• β: 94.963 ± 0.005°
• γ: 90°
• Cell volume: 2480.43 ± 0.17 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: 0.05
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes