Information card for entry 1100682

Structure parameters

• Common name: Erythroscorbamic acid
• Formula: C6 H9 N O5
• Calculated formula: C6 H9 N O5
• SMILES: O1C(=O)C([NH3+])=C([O-])[C@H]1[C@H](O)CO
• Title of publication: The Structure of 2-Amino-2-deoxyascorbic acid and 2-Amino-2-deoxyerythorbic acid
• Authors of publication: Imai, Tokiko; Yoshihiro, Yokoyama; Sekine, Akiko; Uekusa, Hidediro; Ohashi, Yuji
• Journal of publication: Analytical Sciences: X-ray Structure Analysis Online
• Year of publication: 2003
• Journal volume: 19
• Pages of publication: x65 - x66
• a: 8.3338 ± 0.0013 Å
• b: 10.294 ± 0.002 Å
• c: 8.029 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 688.8 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0455
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No