Information card for entry 2006632

Structure parameters

• Common name: Hygric acid
• Chemical name: L-1-Methylproline
• Formula: C6 H13 N O3
• Calculated formula: C6 H13 N O3
• SMILES: O=C([O-])[C@H]1[NH+](CCC1)C.O
• Title of publication: <small>L</small>-1-Methylproline Monohydrate
• Authors of publication: Toscano, Rubén A.; Enríquez, Raúl G.; Reynolds, William F.; Magos, Gil A.; Gnecco, Dino
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 1690 - 1692
• a: 5.995 ± 0.001 Å
• b: 8.726 ± 0.001 Å
• c: 14.535 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 760.36 ± 0.19 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: 0.067
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.119
• Weighted residual factors for significantly intense reflections: 0.108
• Goodness-of-fit parameter for all reflections: 1.05
• Goodness-of-fit parameter for significantly intense reflections: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes