Information card for entry 2240089

Structure parameters

• Chemical name: (<i>R</i>)-6'-Bromo-3,3-dimethyl-3',4'-dihydro-2'<i>H</i>-spiro[cyclohexane-\ 1,3'-1,2,4-benzothiadiazine] 1',1'-dioxide
• Formula: C14 H19 Br N2 O2 S
• Calculated formula: C14 H19 Br N2 O2 S
• SMILES: c1(cc2c(cc1)S(=O)(=O)NC1(CC(CCC1)(C)C)N2)Br
• Title of publication: Crystal structure of (<i>R</i>)-6'-bromo-3,3-dimethyl-3',4'-dihydro-2'<i>H</i>-spiro[cyclohexane-1,3'-1,2,4-benzothiadiazine] 1',1'-dioxide
• Authors of publication: Shinoj Kumar, P. P.; Suchetan, P. A.; Sreenivasa, S.; Naveen, S.; Lokanath, N. K.; Aruna Kumar, D. B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: 359 - 361
• a: 6.4316 ± 0.0007 Å
• b: 24.263 ± 0.003 Å
• c: 10.0829 ± 0.0013 Å
• α: 90°
• β: 105.604 ± 0.009°
• γ: 90°
• Cell volume: 1515.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction 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 all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1537
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes