Information card for entry 7106263

Structure parameters

• Formula: C7 H13 N O5
• Calculated formula: C7 H13 N O5
• SMILES: [NH3+][C@@H]1[C@@H](O)[C@](O)(C(=O)[O-])[C@H](O)CC1
• Title of publication: 'Inosaminoacids': novel inositol-amino acid hybrid structures accessed by microbial arene oxidation
• Authors of publication: Sarah Pilgrim; Gabriele Kociok-Kohn; Matthew D. Lloyd; Simon E. Lewis
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 4799
• a: 7.8655 ± 0.0002 Å
• b: 8.6674 ± 0.0002 Å
• c: 11.947 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 814.47 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0304
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No