Information card for entry 7159252

Structure parameters

• Formula: C15 H15 Br N2 O2
• Calculated formula: C15 H15 Br N2 O2
• SMILES: Brc1ccc(NC(=O)c2[nH]c(C)c(c2C)C(=O)C)cc1
• Title of publication: Bimodal structural tuning of pyrrole-2-carboxamide-based transmembrane ion transport systems.
• Authors of publication: Roy, Naveen J.; Pujari, Parappa L.; Talukdar, Pinaki
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 16
• Pages of publication: 3323 - 3329
• a: 7.588 ± 0.004 Å
• b: 13.617 ± 0.008 Å
• c: 14.984 ± 0.009 Å
• α: 67.863 ± 0.017°
• β: 80.098 ± 0.017°
• γ: 77.161 ± 0.016°
• Cell volume: 1391.6 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1174
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No