Information card for entry 2215204

Structure parameters

• Chemical name: (2<i>R</i>,3<i>S</i>)-3-Hydroxy-<i>N</i>,<i>N</i>-dimethylproline monohydrate
• Formula: C7 H15 N O4
• Calculated formula: C7 H15 N O4
• SMILES: C(=O)([C@H]1[C@H](CC[N+]1(C)C)O)[O-].O
• Title of publication: (2<i>R</i>,3<i>S</i>)-3-Hydroxy-<i>N</i>,<i>N</i>-dimethylproline monohydrate
• Authors of publication: Jenkinson, Sarah F.; Cowley, Andrew; Atsushi Kato; Noriko Kato; Jackie Hollinshead; Robert J. Nash; Kathrine V. Booth; George W. J. Fleet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3717 - o3717
• a: 6.0647 ± 0.0002 Å
• b: 7.1798 ± 0.0002 Å
• c: 10.1956 ± 0.0002 Å
• α: 90°
• β: 109.195 ± 0.002°
• γ: 90°
• Cell volume: 419.27 ± 0.02 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0334
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for all reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0385
• Weighted residual factors for all reflections included in the refinement: 0.0385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes