Information card for entry 2229484

Structure parameters

• Chemical name: 9,10-dimethoxy-3-methyl-6-phenyl-7,7a- dihydrobenzo[<i>b</i>]benzo[4,5]isothiazolo[2,3-<i>d</i>][1,4]diazepine 12,12-dioxide
• Formula: C24 H22 N2 O4 S
• Calculated formula: C24 H22 N2 O4 S
• SMILES: COc1cc2c(cc1OC)S(=O)(=O)N1C2CC(=Nc2c1ccc(c2)C)c1ccccc1
• Title of publication: Racemic 9,10-dimethoxy-3-methyl-6-phenyl-7,7a-dihydrobenzo[<i>b</i>]benzo[4,5]isothiazolo[2,3-<i>d</i>][1,4]diazepine 12,12-dioxide
• Authors of publication: Bassin, Jatinder P.; Shah, Virender P.; Martin, Lee; Horton, Peter N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o684 - o685
• a: 11.9007 ± 0.0004 Å
• b: 12.8521 ± 0.0004 Å
• c: 14.6202 ± 0.0005 Å
• α: 109.852 ± 0.002°
• β: 90.743 ± 0.002°
• γ: 92.775 ± 0.002°
• Cell volume: 2099.76 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes