Information card for entry 2006995

Structure parameters

• Formula: C6 H7 N O2
• Calculated formula: C6 H7 N O2
• SMILES: [nH]1c(c(cc1)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: 6.9093 ± 0.0009 Å
• b: 12.38 ± 0.002 Å
• c: 7.3256 ± 0.0011 Å
• α: 90°
• β: 107.781 ± 0.01°
• γ: 90°
• Cell volume: 596.68 ± 0.16 ų
• Cell temperature: 220 ± 0.2 K
• Ambient diffraction temperature: 220 ± 0.2 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: 0.0583
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for all reflections: 0.1027
• Weighted residual factors for significantly intense reflections: 0.095
• Goodness-of-fit parameter for all reflections: 1.097
• Goodness-of-fit parameter for significantly intense reflections: 1.175
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No