Information card for entry 1552798

Structure parameters

• Formula: C23 H43 N3 O6
• Calculated formula: C23 H43 N3 O6
• SMILES: C(=O)(N[C@H](C(=O)N[C@H](CCC(=O)N[C@H](C(=O)O)C(C)C)C(C)C)CC(C)C)OC(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: 9.4237 ± 0.0001 Å
• b: 15.9868 ± 0.0002 Å
• c: 17.3878 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2619.56 ± 0.05 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: 0.0511
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0566
• Weighted residual factors for all reflections included in the refinement: 0.0602
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No