Information card for entry 7150122

Structure parameters

• Formula: C35 H22 O3
• Calculated formula: C35 H22 O3
• SMILES: c1c2c(ccc1)c1ccccc1[C@@]13[C@@]42[C@]2(C(=O)[C@@]1([C@@H]1[C@H]2C(=O)[C@H]4[C@H]3C1=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: 10.0236 ± 0.0011 Å
• b: 10.4368 ± 0.0011 Å
• c: 12.1152 ± 0.0013 Å
• α: 109.755 ± 0.002°
• β: 103.475 ± 0.002°
• γ: 90.167 ± 0.002°
• Cell volume: 1155.4 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 0.803
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No