Information card for entry 1529867

Structure parameters

• Formula: C66 H60 Cl9 N6 O6 P3
• Calculated formula: C66 H60 Cl9 N6 O6 P3
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.P(=O)(Nc1cc2N(CC)C(=O)c3cc(N(C(=O)c4cc(N(C(=O)c(c2)c1)CC)cc(NP(=O)(c1ccccc1)c1ccccc1)c4)CC)cc(NP(=O)(c1ccccc1)c1ccccc1)c3)(c1ccccc1)c1ccccc1
• Title of publication: Control of a Chiral Property of a Calix[3]aramide: The Racemization Suppressed by Intramolecular Cyclic Hydrogen Bonds and DMSO-H2O System-Induced Spontaneous Resolution.
• Authors of publication: Katagiri, Kosuke; Komagawa, Shinsuke; Uchiyama, Masanobu; Yamaguchi, Kentaro; Azumaya, Isao
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 15
• Pages of publication: 3650 - 3653
• a: 17.622 ± 0.005 Å
• b: 17.622 ± 0.005 Å
• c: 37.634 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10121 ± 5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No