Information card for entry 1529870

Structure parameters

• Formula: C66 H65 N6 O7 P3
• Calculated formula: C66 H65 N6 O7 P3
• SMILES: P(=O)(Nc1cc2cc(C(=O)N(c3cc(C(=O)N(c4cc(cc(C(=O)N2CC)c4)NP(=O)(c2ccccc2)c2ccccc2)CC)cc(c3)NP(=O)(c2ccccc2)c2ccccc2)CC)c1)(c1ccccc1)c1ccccc1.C(C)(C)O
• 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: 12.58 ± 0.004 Å
• b: 13.197 ± 0.004 Å
• c: 19.419 ± 0.006 Å
• α: 80.816 ± 0.005°
• β: 80.935 ± 0.004°
• γ: 69.837 ± 0.004°
• Cell volume: 2969.2 ± 1.6 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: 0.0931
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1702
• Weighted residual factors for all reflections included in the refinement: 0.2191
• Goodness-of-fit parameter for all reflections included in the refinement: 0.786
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No