Information card for entry 7151159

Structure parameters

• Chemical name: 3-bromo-4,5,6,7-tetrahydroazepinobenzisothiazole-1,1-dioxide
• Formula: C12 H12 Br N O2 S
• Calculated formula: C12 H12 Br N O2 S
• Title of publication: One-pot synthesis of benzothiazolines and napthathiazolines via cascade ortho-lithiation, cyclisation and elimination of N-arylsulfonyl lactams.
• Authors of publication: Harling, John D.; Steel, Patrick G.; Woods, Tom M.; Yufit, Dmitry S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 21
• Pages of publication: 3472 - 3476
• a: 16.5525 ± 0.0003 Å
• b: 10.1393 ± 0.0002 Å
• c: 14.0826 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2363.49 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No