Information card for entry 7051848

Structure parameters

• Formula: C12 H13 Br N2 O4 S
• Calculated formula: C12 H13 Br N2 O4 S
• SMILES: C1(C2=C(CCCC2)S(=O)(=O)N1c1cccc(n1)Br)OO
• Title of publication: Novel hydroperoxy sultam, 2-(6-bromo-pyrid-2-yl)-2,3,4,5,6,7-hexahydro-1,2-benzisothiazol-3-hydroperoxy 1,1-dioxide: synthesis, crystal structure and kinetics of catalytic interaction with cyclooctene
• Authors of publication: Makota, O.; Eilfeld, A.; Trach, Yu.; Schulze, B.; Sieler, J.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 6
• Pages of publication: 1020
• a: 8.8338 ± 0.0007 Å
• b: 11.941 ± 0.0006 Å
• c: 12.9247 ± 0.0008 Å
• α: 90°
• β: 97.458 ± 0.006°
• γ: 90°
• Cell volume: 1351.82 ± 0.15 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• 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: 0.0435
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No