Information card for entry 2242062

Structure parameters

• Chemical name: 1-(3-Azidopropyl)-4-(1-methyl-4-nitro-1<i>H</i>-pyrrole-2-carboxamido)-<i>N</i>-[2-(morpholin-4-yl)ethyl]-1<i>H</i>-pyrrole-2-carboxamide
• Formula: C20 H27 N9 O5
• Calculated formula: C20 H27 N9 O5
• SMILES: O1CCN(CC1)CCNC(=O)c1n(cc(NC(=O)c2n(cc(N(=O)=O)c2)C)c1)CCCN=N#N
• 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: 11.2809 ± 0.0004 Å
• b: 16.4528 ± 0.0006 Å
• c: 12.513 ± 0.0005 Å
• α: 90°
• β: 106.542 ± 0.004°
• γ: 90°
• Cell volume: 2226.32 ± 0.15 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: 0.0882
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes