Information card for entry 1529868

Structure parameters

• Formula: C67 H65 N6 O8 P3
• Calculated formula: C67 H65 N6 O8 P3
• SMILES: C1(=O)c2cc(cc(c2)N(C(=O)c2cc(cc(c2)NP(=O)(c2ccccc2)c2ccccc2)N(C(=O)c2cc(cc(c2)N1CC)NP(=O)(c1ccccc1)c1ccccc1)CC)CC)NP(=O)(c1ccccc1)c1ccccc1.C(=O)(C)OCC
• 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: 13.721 ± 0.005 Å
• b: 14.84 ± 0.006 Å
• c: 15.073 ± 0.006 Å
• α: 94.518 ± 0.005°
• β: 91.104 ± 0.005°
• γ: 100.582 ± 0.005°
• Cell volume: 3006 ± 2 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: 0.085
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No