Information card for entry 2204248

Structure parameters

• Chemical name: 5-Ethoxy-5-(1-hydroxyethyl)-1-methylpyrrolidin-2-one
• Formula: C9 H17 N O3
• Calculated formula: C9 H17 N O3
• SMILES: N1(C(=O)CC[C@]1(OCC)[C@@H](O)C)C.N1(C(=O)CC[C@@]1(OCC)[C@H](O)C)C
• Title of publication: 5-Ethoxy-5-(1-hydroxyethyl)-1-methylpyrrolidin-2-one
• Authors of publication: Ma, Guo-Chun; Liu, Hui-Min; Zhang, Wen-Qin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o1541 - o1542
• a: 7.188 ± 0.002 Å
• b: 17.363 ± 0.005 Å
• c: 8.297 ± 0.002 Å
• α: 90°
• β: 93.267 ± 0.005°
• γ: 90°
• Cell volume: 1033.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0932
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.13
• 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