Information card for entry 2004183

Structure parameters

• Chemical name: 3-acetoxymethylpyrrole-2-carbaldehyde
• Formula: C8 H9 N O3
• Calculated formula: C8 H9 N O3
• SMILES: [nH]1c(c(cc1)COC(=O)C)C=O
• Title of publication: 3-Acetoxymethylpyrrole-2-carbaldehyde
• Authors of publication: Blake, A. J.; McNab, H.; Parsons, S.; Thornley, C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 11
• Pages of publication: 2348 - 2350
• a: 4.463 ± 0.003 Å
• b: 11.546 ± 0.005 Å
• c: 15.697 ± 0.005 Å
• α: 90°
• β: 95.75 ± 0.05°
• γ: 90°
• Cell volume: 804.8 ± 0.7 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 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: 0.0873
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for all reflections: 0.1703
• Weighted residual factors for significantly intense reflections: 0.1244
• Goodness-of-fit parameter for all reflections: 1.045
• Goodness-of-fit parameter for significantly intense reflections: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes