Information card for entry 2213110

Structure parameters

• Chemical name: 1,2-Dibromo-5-(4-tolylsulfonyl)-2,2a,4a,5,7a,7b-hexahydro-1H-7-oxa-5- azacyclobuta[e]inden-6-one
• Formula: C16 H15 Br2 N O4 S
• Calculated formula: C16 H15 Br2 N O4 S
• SMILES: Br[C@H]1[C@@H]2[C@H]3OC(=O)N(S(=O)(=O)c4ccc(C)cc4)[C@H]3C=C[C@@H]2[C@H]1Br.Br[C@@H]1[C@H]2[C@@H]3OC(=O)N(S(=O)(=O)c4ccc(C)cc4)[C@@H]3C=C[C@H]2[C@@H]1Br
• Title of publication: 1,2-Dibromo-5-(4-tolylsulfonyl)-2,2a,4a,5,7a,7b-hexahydro-1<i>H</i>-7-oxa-5-azacyclobuta[<i>e</i>]inden-6-one
• Authors of publication: Şahin, Ertan; Kelebekli, Latif; Kara, Yunus; Çelik, Murat; Balci, Metin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2464 - o2464
• a: 10.8513 ± 0.0004 Å
• b: 6.0019 ± 0.0003 Å
• c: 26.7246 ± 0.0007 Å
• α: 90°
• β: 90.232 ± 0.002°
• γ: 90°
• Cell volume: 1740.52 ± 0.12 ų
• Cell temperature: 293 ± 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 significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.387
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes