Information card for entry 2002981

Structure parameters

• Common name: (R,R)-Tartaric Acid Mono (N-Methylamide) Monohydrate
• Chemical name: (R,R)-Tartaric Acid Mono (N-Methylamide) Monohydrate
• Formula: C5 H11 N O6
• Calculated formula: C5 H11 N O6
• SMILES: C(=O)([C@@H]([C@H](C(=O)NC)O)O)O.O
• Title of publication: A mediated hydrogen bond in an α-hydroxycarboxyl group: X-ray structure of (<i>R</i>,<i>R</i>)-<i>N</i>-methyltartramic acid monohydrate and an <i>ab initio</i> study of model systems
• Authors of publication: Rychlewska, Urszula; Szarecka, Agnieszka; Rychlewski, Jacek; Motała, Rafał
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 617 - 625
• a: 7.301 ± 0.001 Å
• b: 7.658 ± 0.002 Å
• c: 13.855 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 774.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0587
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for all reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.0737
• Goodness-of-fit parameter for all reflections: 1.065
• Goodness-of-fit parameter for significantly intense reflections: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No