Information card for entry 2229720

Structure parameters

• Common name: 2,3-Dibromo-3-(4-bromophenyl)-1-[3-(4-methoxyphenyl)sydnon-4-yl]propan-1-one
• Chemical name: 4-[2,3-dibromo-3-(4-bromophenyl)propanoyl]-3-(4-methoxyphenyl)- 1,2,3-oxadiazol-3-ylium-5-olate
• Formula: C18 H13 Br3 N2 O4
• Calculated formula: C18 H13 Br3 N2 O4
• SMILES: Brc1ccc(cc1)[C@@H](Br)[C@@H](Br)C(=O)C1=N(=NOC1=O)c1ccc(OC)cc1.Brc1ccc(cc1)[C@H](Br)[C@H](Br)C(=O)C1=N(=NOC1=O)c1ccc(OC)cc1
• Title of publication: 2,3-Dibromo-3-(4-bromophenyl)-1-[3-(4-methoxyphenyl)sydnon-4-yl]propan-1-one
• Authors of publication: Fun, Hoong-Kun; Hemamalini, Madhukar; Nithinchandra; Kalluraya, Balakrishna
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o951
• a: 7.8024 ± 0.0001 Å
• b: 24.0261 ± 0.0003 Å
• c: 10.8211 ± 0.0001 Å
• α: 90°
• β: 108.848 ± 0.001°
• γ: 90°
• Cell volume: 1919.76 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0854
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes