Information card for entry 4033373

Structure parameters

• Formula: C12 H19 N O7
• Calculated formula: C12 H19 N O7
• SMILES: [C@H]12[C@H]([C@@H](C[C@H]([C@@H]1CN(=O)=O)C(=O)OC)O)OC(O2)(C)C
• Title of publication: Protocol for the Incorporation of γ-Amino Acids into Peptides: Application to (-)-Shikimic Acid Based 2-Amino-Methylcyclohexanecarboxylic Acids.
• Authors of publication: González, Marcos A; Estévez, Amalia M; Campos, María; Estévez, Juan C; Estévez, Ramón J
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 3
• Pages of publication: 1543 - 1550
• a: 8.6117 ± 0.0004 Å
• b: 8.6517 ± 0.0004 Å
• c: 18.1435 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1351.8 ± 0.11 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: 0.0401
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No