Information card for entry 4123870

Structure parameters

• Formula: C16 H17 Cl O2
• Calculated formula: C16 H17 Cl O2
• Title of publication: Organocatalytic Asymmetric Tandem Nazarov Cyclization/Semipinacol Rearrangement: Rapid Construction of Chiral Spiro[4.4]nonane-1,6-diones.
• Authors of publication: Yang, Bin-Miao; Cai, Pei-Jun; Tu, Yong-Qiang; Yu, Zhi-Xiang; Chen, Zhi-Min; Wang, Shuang-Hu; Wang, Shao-Hua; Zhang, Fu-Min
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 26
• Pages of publication: 8344 - 8347
• a: 12.6183 ± 0.0006 Å
• b: 11.014 ± 0.0005 Å
• c: 10.1521 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1410.92 ± 0.11 ų
• Cell temperature: 294.53 ± 0.1 K
• Ambient diffraction temperature: 294.53 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No