Information card for entry 2236365

Structure parameters

• Chemical name: 4-Acetyl-1<i>H</i>-pyrrole-2-carbaldehyde
• Formula: C7 H7 N O2
• Calculated formula: C7 H7 N O2
• SMILES: [nH]1cc(C(=O)C)cc1C=O
• Title of publication: 4-Acetyl-1<i>H</i>-pyrrole-2-carbaldehyde
• Authors of publication: Sun, Tao; Xie, Jia-Wei; Zhao, Ren-Ying; Zhu, Ai-Guo; Ge, Yan-Qing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2947
• a: 3.811 ± 0.005 Å
• b: 13.219 ± 0.005 Å
• c: 13.167 ± 0.005 Å
• α: 90°
• β: 95.602 ± 0.005°
• γ: 90°
• Cell volume: 660.2 ± 0.9 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes