Information card for entry 2242059

Structure parameters

• Chemical name: Ethyl 4-nitro-1<i>H</i>-pyrrole-2-carboxylate
• Formula: C7 H8 N2 O4
• Calculated formula: C7 H8 N2 O4
• SMILES: O=N(=O)c1c[nH]c(c1)C(=O)OCC
• Title of publication: Four pyrrole derivatives used as building blocks in the synthesis of minor-groove binders
• Authors of publication: Kennedy, Alan R.; Khalaf, Abedawn I.; Scott, Fraser J.; Suckling, Colin J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 2
• Pages of publication: 254 - 259
• a: 11.0318 ± 0.0013 Å
• b: 10.4108 ± 0.0013 Å
• c: 7.1659 ± 0.0008 Å
• α: 90°
• β: 96.734 ± 0.01°
• γ: 90°
• Cell volume: 817.32 ± 0.17 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0928
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1946
• Weighted residual factors for all reflections included in the refinement: 0.2098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes