Information card for entry 7156944

Structure parameters

• Formula: C21 H15 F3 N2 O2 S2
• Calculated formula: C21 H15 F3 N2 O2 S2
• Title of publication: Cu(i) catalysed annulation of isothiocyanates/isocyanates with 2-iodo-sulfonamides: synthesis of benzodithiazines, benzothiadiazinones, benzothiazinylidene-anilines and benzothiazolylidene-anilines.
• Authors of publication: Sandeep, K.; Siva Reddy, Alla; Kumara Swamy, K. C.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 28
• Pages of publication: 6880 - 6894
• a: 18.7734 ± 0.0009 Å
• b: 12.5873 ± 0.0005 Å
• c: 8.6595 ± 0.0004 Å
• α: 90°
• β: 95.548 ± 0.002°
• γ: 90°
• Cell volume: 2036.71 ± 0.16 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0572
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No