Information card for entry 7150120

Structure parameters

• Formula: C39 H24 O3
• Calculated formula: C39 H24 O3
• SMILES: c1cccc2c1c1[C@]3(C(=O)[C@@](c1c1ccccc21)([C@@H]1[C@H]3C(=O)c2ccccc2C1=O)c1ccccc1)c1ccccc1
• Title of publication: Structural manifestations of the cheletropic reaction.
• Authors of publication: Wooi, Goh Yit; White, Jonathan M.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 972 - 974
• a: 15.358 ± 0.0004 Å
• b: 15.358 ± 0.0004 Å
• c: 20.1237 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4110.6 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 3
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.0966
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 0.887
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No