Information card for entry 2019244

Structure parameters

• Common name: 1-Acetylpyrrolidine-2-carboxylic acid monohydrate
• Chemical name: <i>N</i>-Acetyl-<i>L</i>-proline monohydrate
• Formula: C7 H13 N O4
• Calculated formula: C7 H13 N O4
• SMILES: CC(=O)N1CCC[C@H]1C(=O)O.O
• Title of publication: Supramolecular architectures of <i>N</i>-acetyl-<small>L</small>-proline monohydrate and <i>N</i>-benzyl-<small>L</small>-proline
• Authors of publication: Rajalakshmi, P.; Srinivasan, N.; Krishnakumar, R. V.; Razak, Ibrahim Abdul; Rosli, Mohd Mustaqim
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: 1390 - 1396
• a: 6.2876 ± 0.0003 Å
• b: 10.7132 ± 0.0005 Å
• c: 6.7764 ± 0.0003 Å
• α: 90°
• β: 111.143 ± 0.001°
• γ: 90°
• Cell volume: 425.73 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.032
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No