Information card for entry 1557615

Structure parameters

• Formula: C12 H20 O2
• Calculated formula: C12 H20 O2
• SMILES: O[C@@]1([C@@]2(CCC[C@@H]2C1)CCO)C(=C)C.O[C@]1([C@]2(CCC[C@H]2C1)CCO)C(=C)C
• Title of publication: Facile access to diverse all-carbon quaternary center containing spirobicycles by exploring a tandem Castro–Stephens coupling/acyloxy shift/cyclization/semipinacol rearrangement sequence
• Authors of publication: Zhang, Ye; Zheng, Tian-Lu; Cheng, Fu; Dai, Kun-Long; Zhang, Kun; Ma, Ai-Jun; Zhang, Fu-Min; Zhang, Xiao-Ming; Wang, Shao-Hua; Tu, Yong-Qiang
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 15
• Pages of publication: 3878 - 3884
• a: 7.1285 ± 0.0003 Å
• b: 11.9273 ± 0.0004 Å
• c: 13.4833 ± 0.0005 Å
• α: 90°
• β: 104.629 ± 0.004°
• γ: 90°
• Cell volume: 1109.24 ± 0.08 ų
• Cell temperature: 294.06 ± 0.1 K
• Ambient diffraction temperature: 294.06 ± 0.1 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: 0.0457
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No