Information card for entry 4132885

Structure parameters

• Formula: C46 H55 N O4
• Calculated formula: C46 H55 N O4
• SMILES: [O-]c1cccc2c1[C@@]13[C@@H](CCC[C@H]1C2)Cc1c3c(O)ccc1.[NH+](CC)(CC)CC.Oc1cccc2c1C13[C@@H](CCC[C@H]1C2)Cc1c3c(O)ccc1
• Title of publication: Chiral Cyclohexyl-Fused Spirobiindanes: Practical Synthesis, Ligand Development, and Asymmetric Catalysis.
• Authors of publication: Zheng, Zhiyao; Cao, Yuxi; Chong, Qinglei; Han, Zhaobin; Ding, Jiaming; Luo, Chenguang; Wang, Zheng; Zhu, Dongsheng; Zhou, Qi-Lin; Ding, Kuiling
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 32
• Pages of publication: 10374 - 10381
• a: 8.1187 ± 0.0005 Å
• b: 17.3795 ± 0.0011 Å
• c: 26.7272 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3771.2 ± 0.4 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 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: 0.0589
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No