Information card for entry 2229715

Structure parameters

• Common name: 2,3-Dibromo-3-phenyl-1-(3-phenylsydnon-4-yl)propan-1-one
• Chemical name: 4-(2,3-dibromo-3-phenylpropanoyl)-3-phenyl-1,2,3-oxadiazol-3-ylium-5-olate
• Formula: C17 H12 Br2 N2 O3
• Calculated formula: C17 H12 Br2 N2 O3
• SMILES: Br[C@H](C(=O)C1=N(=NOC1=O)c1ccccc1)[C@@H](Br)c1ccccc1.Br[C@@H](C(=O)C1=N(=NOC1=O)c1ccccc1)[C@H](Br)c1ccccc1
• Title of publication: 2,3-Dibromo-3-phenyl-1-(3-phenylsydnon-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: o814
• a: 11.9109 ± 0.0003 Å
• b: 17.5018 ± 0.0003 Å
• c: 8.5365 ± 0.0002 Å
• α: 90°
• β: 94.96 ± 0.001°
• γ: 90°
• Cell volume: 1772.87 ± 0.07 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1282
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes