Information card for entry 2238179

Structure parameters

• Chemical name: 1-Benzyl-5-ethyl-5-hydroxy-1<i>H</i>-pyrrol-2(5<i>H</i>)-one
• Formula: C13 H15 N O2
• Calculated formula: C13 H15 N O2
• SMILES: CC[C@]1(O)C=CC(=O)N1Cc1ccccc1
• Title of publication: 1-Benzyl-5-ethyl-5-hydroxy-1<i>H</i>-pyrrol-2(5<i>H</i>)-one
• Authors of publication: Gao, Yan-Jiao; Wang, Yu-Huang; Ye, Jian-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1136
• a: 7.0399 ± 0.0014 Å
• b: 7.1795 ± 0.0014 Å
• c: 11.817 ± 0.002 Å
• α: 90°
• β: 102.72 ± 0.03°
• γ: 90°
• Cell volume: 582.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0519
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes