Information card for entry 2242060

Structure parameters

• Chemical name: Ethyl 4-nitro-1-(4-pentynyl)-1<i>H</i>-pyrrole-2-carboxylate
• Formula: C12 H14 N2 O4
• Calculated formula: C12 H14 N2 O4
• SMILES: O=C(OCC)c1n(cc(N(=O)=O)c1)CCCC#C
• 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: 7.8839 ± 0.0004 Å
• b: 16.1443 ± 0.0007 Å
• c: 10.2058 ± 0.0005 Å
• α: 90°
• β: 104.472 ± 0.005°
• γ: 90°
• Cell volume: 1257.78 ± 0.11 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: 0.0588
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes