Information card for entry 4028375

Structure parameters

• Formula: C22 H20 O5
• Calculated formula: C22 H20 O5
• SMILES: O1[C@@]23C(=O)c4ccccc4C(=O)[C@@]2(C2(CC2)C23CC2)C(=C1C)C(=O)OCC.O1[C@]23C(=O)c4ccccc4C(=O)[C@]2(C2(CC2)C23CC2)C(=C1C)C(=O)OCC
• 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: 7.4789 ± 0.0001 Å
• b: 8.308 ± 0.0001 Å
• c: 14.567 ± 0.0003 Å
• α: 91.789 ± 0.001°
• β: 95.857 ± 0.001°
• γ: 102.457 ± 0.001°
• Cell volume: 877.87 ± 0.02 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: 0.0742
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No