Information card for entry 7212991

Structure parameters

• Formula: C30 H22 Cl2 O4
• Calculated formula: C30 H22 Cl2 O4
• SMILES: Clc1ccc([C@H]2C=C3C(=O)C=C(C(=O)[C@H]3[C@@H]3[C@]2(C(=O)C=C(C3=O)C)/C=C/c2ccc(Cl)cc2)C)cc1.Clc1ccc([C@@H]2C=C3C(=O)C=C(C(=O)[C@@H]3[C@H]3[C@@]2(C(=O)C=C(C3=O)C)/C=C/c2ccc(Cl)cc2)C)cc1
• Title of publication: Intra- and intermolecular photocyclization of vinylbenzo-1,4-quinones
• Authors of publication: Iwamoto, Hidetoshi; Takuwa, Akio; Hamada, Kensaku; Fujiwara, Ryuji
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 1999
• Journal issue: 5
• Pages of publication: 575
• a: 12.027 ± 0.003 Å
• b: 12.291 ± 0.005 Å
• c: 8.642 ± 0.002 Å
• α: 93.98 ± 0.03°
• β: 95.05 ± 0.02°
• γ: 75.6 ± 0.03°
• Cell volume: 1231.1 ± 0.7 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No