Information card for entry 4028372

Structure parameters

• Formula: C22 H20 O2
• Calculated formula: C22 H20 O2
• SMILES: O=C1c2ccccc2C(=O)[C@]23[C@@H]4C=C[C@H]([C@]12C1(CC1)C13CC1)CC4
• Title of publication: Photoinduced Reactions of para-Quinones with Bicyclopropylidene Leading to Diverse Polycyclic Compounds with Spirocyclopropanes
• Authors of publication: Wei Wang; Wen-Jie Zhang; Lei Wang; Ching Kheng Quah; Hoong-Kun Fun; Jian-Hua Xu; Yan Zhang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 6211 - 6222
• a: 7.3159 ± 0.0007 Å
• b: 7.9854 ± 0.0007 Å
• c: 14.9576 ± 0.0014 Å
• α: 81.674 ± 0.002°
• β: 81.146 ± 0.002°
• γ: 64.453 ± 0.002°
• Cell volume: 775.98 ± 0.12 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 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: 0.0463
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No