Information card for entry 1529869

Structure parameters

• Formula: C67 H63 N8 O6 P3
• Calculated formula: C67 H63 N8 O6 P3
• SMILES: P(=O)(Nc1cc2C(=O)N(c3cc(NP(=O)(c4ccccc4)c4ccccc4)cc(C(=O)N(c4cc(C(=O)N(c(c1)c2)CC)cc(NP(=O)(c1ccccc1)c1ccccc1)c4)CC)c3)CC)(c1ccccc1)c1ccccc1.C(#N)C.CC#N
• 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: 13.731 ± 0.003 Å
• b: 14.962 ± 0.003 Å
• c: 15.117 ± 0.003 Å
• α: 94.572 ± 0.003°
• β: 91.24 ± 0.003°
• γ: 101.538 ± 0.003°
• Cell volume: 3031 ± 1.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0903
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No