Information card for entry 2226727

Structure parameters

• Chemical name: 2,2-Bis(hydroxymethyl)-2,3-dihydro-1<i>H</i>-pyrrolizin-1-one
• Formula: C9 H11 N O3
• Calculated formula: C9 H11 N O3
• SMILES: OCC1(CO)Cn2c(C1=O)ccc2
• Title of publication: 2,2-Bis(hydroxymethyl)-2,3-dihydro-1<i>H</i>-pyrrolizin-1-one
• Authors of publication: Ali, Yousuf; Peng, Yu; Hua, Erbing; Afza, Nighat; Khan, Rashid Ali
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1579 - o1580
• a: 10.2601 ± 0.0008 Å
• b: 39.863 ± 0.003 Å
• c: 12.412 ± 0.001 Å
• α: 90°
• β: 90.273 ± 0.006°
• γ: 90°
• Cell volume: 5076.4 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0531
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes