Information card for entry 4123871

Structure parameters

• Formula: C36 H40 O4
• Calculated formula: C36 H40 O4
• 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: 11.4872 ± 0.0008 Å
• b: 10.2566 ± 0.0005 Å
• c: 13.2057 ± 0.0009 Å
• α: 90°
• β: 112.74 ± 0.008°
• γ: 90°
• Cell volume: 1434.95 ± 0.18 ų
• Cell temperature: 294.39 ± 0.1 K
• Ambient diffraction temperature: 294.39 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0829
• Residual factor for significantly intense reflections: 0.0818
• Weighted residual factors for significantly intense reflections: 0.2257
• Weighted residual factors for all reflections included in the refinement: 0.2277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No