Information card for entry 1552794

Structure parameters

• Formula: C17 H32 N2 O5
• Calculated formula: C17 H32 N2 O5
• SMILES: CC([C@@H](C(=O)O)NC(=O)CC[C@H](C(C)C)NC(=O)OC(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: 9.8681 ± 0.0014 Å
• b: 17.5 ± 0.002 Å
• c: 12.2922 ± 0.0012 Å
• α: 90°
• β: 102.706 ± 0.011°
• γ: 90°
• Cell volume: 2070.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No