Information card for entry 7155450

Structure parameters

• Formula: C12 H9 N O5
• Calculated formula: C12 H9 N O5
• SMILES: C1(=O)c2ccccc2C(=O)N1[C@H]1COC(=O)[C@@H]1O
• Title of publication: Studies on cyclization reactions of 3-amino-2,4-dihydroxybutanoic acid derivatives.
• Authors of publication: Esgulian, Mathieu; Belot, Vincent; Guillot, Régis; Deloisy, Sandrine; Aitken, David J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 1453 - 1462
• a: 8.2084 ± 0.0014 Å
• b: 5.2477 ± 0.0008 Å
• c: 24.351 ± 0.004 Å
• α: 90°
• β: 90.768 ± 0.005°
• γ: 90°
• Cell volume: 1048.8 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.1589
• Residual factor for significantly intense reflections: 0.1518
• Weighted residual factors for significantly intense reflections: 0.3679
• Weighted residual factors for all reflections included in the refinement: 0.3717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No