Information card for entry 2016191

Structure parameters

• Chemical name: 3-acetyl-2-methyl-2-pyrrolin-5-one
• Formula: C7 H9 N O2
• Calculated formula: C7 H9 N O2
• SMILES: O=C1NC(=C(C1)C(=O)C)C
• Title of publication: Two substituted 2-pyrrolin-5-ones: chains built from a single N—H···O hydrogen bond
• Authors of publication: Zhen-Feng Zhang; Jian-Ge Wang; Si-Qian Wang; Gui-Rong Qu
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o565 - o567
• a: 12.1211 ± 0.0018 Å
• b: 7.5078 ± 0.0011 Å
• c: 7.9542 ± 0.0012 Å
• α: 90°
• β: 106.74 ± 0.002°
• γ: 90°
• Cell volume: 693.18 ± 0.18 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0429
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes