Information card for entry 4028373

Structure parameters

• Formula: C19 H20 O3
• Calculated formula: C19 H20 O3
• SMILES: O[C@]12[C@@]3(OC2(C)C)[C@@H](C(=O)c2c1cccc2)C1(CC1)C13CC1.O[C@@]12[C@]3(OC2(C)C)[C@H](C(=O)c2c1cccc2)C1(CC1)C13CC1
• 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: 18.333 ± 0.004 Å
• b: 10.937 ± 0.002 Å
• c: 31.096 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6235 ± 2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1256
• 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