Information card for entry 4026511

Structure parameters

• Formula: C14 H24 N2 O5
• Calculated formula: C14 H24 N2 O5
• SMILES: C1(=O)[C@H]([C@@](CCCN1)(C(=O)OC)NC(=O)OC(C)(C)C)C
• Title of publication: Quaternary α,α-2-Oxoazepane α-Amino Acids: Synthesis from Ornithine-Derived β-Lactams and Incorporation into Model Dipeptides
• Authors of publication: Diego Núñez-Villanueva; M. Ángeles Bonache; Lourdes Infantes; M. Teresa García-López; Mercedes Martín-Martínez; Rosario González-Muñiz
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 6592 - 6603
• a: 7.7365 ± 0.0004 Å
• b: 10.5171 ± 0.0006 Å
• c: 19.434 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1581.26 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0936
• Residual factor for significantly intense reflections: 0.0854
• Weighted residual factors for significantly intense reflections: 0.2173
• Weighted residual factors for all reflections included in the refinement: 0.2241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No