Information card for entry 1529872

Structure parameters

• Formula: C65 H63 N6 O7 P3 S
• Calculated formula: C65 H63 N6 O7 P3 S
• SMILES: P(=O)(Nc1cc2N(C(=O)c3cc(N(C(=O)c4cc(NP(=O)(c5ccccc5)c5ccccc5)cc(N(C(=O)c(c2)c1)CC)c4)CC)cc(NP(=O)(c1ccccc1)c1ccccc1)c3)CC)(c1ccccc1)c1ccccc1.S(=O)(C)C
• 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: 13.123 ± 0.002 Å
• b: 13.188 ± 0.002 Å
• c: 19.257 ± 0.003 Å
• α: 73.751 ± 0.002°
• β: 79.26 ± 0.002°
• γ: 66.588 ± 0.002°
• Cell volume: 2925.5 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No