Information card for entry 4037193

Structure parameters

• Formula: C60 H75 N2 O6
• Calculated formula: C60 H75 N2 O6
• SMILES: O(c1c2cc(C(C)(C)C)cc1[C@H](C(=O)N(C)C)c1c(O)c(cc(c1)C(C)(C)C)Cc1c(OCCC)c(cc(c1)C(C)(C)C)Cc1c(O)c(cc(c1)C(C)(C)C)C2)CC(=O)N[C@@H](C)c1ccccc1
• Title of publication: An Approach to Optically Pure Bridging Chiral p-tert-Butylcalix[4]arenes through a Homologous Anionic Ortho-Fries Rearrangement.
• Authors of publication: Xu, Wen-Qiang; Liu, Wen-Shan; Yan, Jiu-Xing; Ma, Shi-Kun; Guo, Jing; Liu, Jun-Min; Wang, Run-Ling; Li, Shao-Yong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 22
• Pages of publication: 10683 - 10687
• a: 20.0572 ± 0.0001 Å
• b: 20.0572 ± 0.0001 Å
• c: 26.9244 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9380.31 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No