Information card for entry 7153758

Structure parameters

• Common name: ?acyl
• Chemical name: 4,5-dibromo-N-(3-(imidazo[1,2-a]pyrimidin-3-yl)-3-oxopropyl)-1H-pyrrole-2-carboxamide ?
• Formula: C15 H12 Br2 Cl3 N5 O2
• Calculated formula: C15 H12 Br2 Cl3 N5 O2
• SMILES: c1(c(cc(C(=O)NCCC(=O)c2cnc3ncccn23)[nH]1)Br)Br.C(Cl)(Cl)Cl
• Title of publication: Total syntheses of oroidin, hymenidin and clathrodin.
• Authors of publication: Rasapalli, Sivappa; Kumbam, Venkatreddy; Dhawane, Abasaheb N.; Golen, James A.; Lovely, Carl J.; Rheingold, Arnold L.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 25
• Pages of publication: 4133 - 4137
• a: 10.979 ± 0.004 Å
• b: 10.814 ± 0.004 Å
• c: 16.912 ± 0.006 Å
• α: 90°
• β: 99.916 ± 0.005°
• γ: 90°
• Cell volume: 1977.9 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No