Information card for entry 4028371

Structure parameters

• Formula: C16 H14 O2
• Calculated formula: C16 H14 O2
• SMILES: O=C1[C@H]2[C@@H](C(=O)c3c1cccc3)C1(CC1)C12CC1
• 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: 7.4703 ± 0.0004 Å
• b: 20.2714 ± 0.0011 Å
• c: 9.2951 ± 0.0004 Å
• α: 90°
• β: 124.22 ± 0.003°
• γ: 90°
• Cell volume: 1163.91 ± 0.11 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No