Information card for entry 2237343

Structure parameters

• Chemical name: Ethyl 4-hydroxy-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylate 1.25-hydrate
• Formula: C14 H19.5 N O5.25
• Calculated formula: C14 H19.5 N O5.25
• SMILES: O=C1N(C)[C@@H]([C@@H]([C@@H]1O)C(=O)OCC)c1ccccc1.O=C1N(C)[C@H]([C@H]([C@H]1O)C(=O)OCC)c1ccccc1.O.O.O
• Title of publication: Ethyl 4-hydroxy-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylate 1.25-hydrate
• Authors of publication: Mansor, Nurul Shulehaf; Mohammat, Mohd Fazli; Shaameri, Zurina; Khaledi, Hamid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o293 - o294
• a: 10.3669 ± 0.0002 Å
• b: 15.7466 ± 0.0003 Å
• c: 18.4539 ± 0.0003 Å
• α: 77.373 ± 0.001°
• β: 80.425 ± 0.001°
• γ: 87.058 ± 0.001°
• Cell volume: 2898.31 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes