Information card for entry 1552796

Structure parameters

• Formula: C19 H36 N2 O5
• Calculated formula: C19 H36 N2 O5
• SMILES: O(C(=O)N[C@H](CC(=O)N[C@H](CC(=O)O)CC(C)C)CC(C)C)C(C)(C)C
• Title of publication: Syn vs Anti Carboxylic Acids in Hybrid Peptides: Experimental and Theoretical Charge Density and Chemical Bonding Analysis.
• Authors of publication: Pal, Rumpa; Reddy, M. B. Madhusudana; Dinesh, B.; Venkatesha, Manjunath A.; Grabowsky, Simon; Jelsch, Christian; Guru Row, Tayur N.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2018
• Journal volume: 122
• Journal issue: 14
• Pages of publication: 3665 - 3679
• a: 5.2149 ± 0.0006 Å
• b: 15.0953 ± 0.0011 Å
• c: 27.017 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2126.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1512
• Residual factor for significantly intense reflections: 0.0945
• Weighted residual factors for significantly intense reflections: 0.1555
• Weighted residual factors for all reflections included in the refinement: 0.1878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No