Information card for entry 2242061

Structure parameters

• Chemical name: <i>N</i>-[3-(Dimethylamino)propyl]-1-isopentyl-4-nitro-1<i>H</i>-pyrrole-2-carboxamide
• Formula: C15 H26 N4 O3
• Calculated formula: C15 H26 N4 O3
• SMILES: O=N(=O)c1cn(c(c1)C(=O)NCCCN(C)C)CCC(C)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: 17.5744 ± 0.0007 Å
• b: 11.3718 ± 0.0006 Å
• c: 8.7299 ± 0.0004 Å
• α: 90°
• β: 92.076 ± 0.004°
• γ: 90°
• Cell volume: 1743.55 ± 0.14 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: 0.0778
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes