Information card for entry 1565601

Structure parameters

• Formula: C27 H29 N3 O4
• Calculated formula: C27 H29 N3 O4
• SMILES: [NH3+][C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)[O-])Cc1ccccc1)Cc1ccccc1)Cc1ccccc1.[NH3+][C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])Cc1ccccc1)Cc1ccccc1)Cc1ccccc1
• Title of publication: A crystal-structural study of Pauling–Corey rippled sheets
• Authors of publication: Kuhn, Ariel J.; Ehlke, Beatriz; Johnstone, Timothy C.; Oliver, Scott R. J.; Raskatov, Jevgenij A.
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 671 - 680
• a: 11.3563 ± 0.0005 Å
• b: 16.7472 ± 0.0006 Å
• c: 12.6545 ± 0.0006 Å
• α: 90°
• β: 101.483 ± 0.004°
• γ: 90°
• Cell volume: 2358.54 ± 0.18 ų
• Cell temperature: 100 ± 0.11 K
• Ambient diffraction temperature: 100 ± 0.11 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No