Information card for entry 2006994

Structure parameters

• Formula: C7 H7 N O3
• Calculated formula: C7 H7 N O3
• SMILES: [nH]1c(c(cc1)C(=O)OC)C=O
• Title of publication: The Effect of 3-Substitution on the Structures of Pyrrole-2-carbaldehydes
• Authors of publication: Despinoy, Xavier L.M.; Harris, Steven G.; McNab, Hamish; Parsons, Simon; Withell, Kirsti
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 2
• Pages of publication: 231 - 233
• a: 5.624 ± 0.0011 Å
• b: 7.765 ± 0.002 Å
• c: 8.569 ± 0.002 Å
• α: 73.85 ± 0.03°
• β: 83.62 ± 0.03°
• γ: 88.93 ± 0.03°
• Cell volume: 357.19 ± 0.15 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for all reflections: 0.1287
• Weighted residual factors for significantly intense reflections: 0.1124
• Goodness-of-fit parameter for all reflections: 1.054
• Goodness-of-fit parameter for significantly intense reflections: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No