Information card for entry 7128285

Structure parameters

• Formula: C22 H20 N2 O4 S2
• Calculated formula: C22 H20 N2 O4 S2
• SMILES: S1(=O)(=O)N(c2ccccc2)C(=C)CN(S(=O)(=O)c2ccc(cc2)C)c2c1cccc2
• Title of publication: Palladium(0)-catalysed regioselective cyclisations of 2-amino(tosyl) benzamides/sulphonamides: the stereoselective synthesis of 3-ylidene-[1,4]benzodiazepin-5-ones/benzo[<i>f</i>][1,2,5]thiadiazepine-1,1-dioxides.
• Authors of publication: Mondal, Debasmita; Pal, Gargi; Chowdhury, Chinmay
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 44
• Pages of publication: 5462 - 5465
• a: 15.9293 ± 0.0011 Å
• b: 8.0486 ± 0.0005 Å
• c: 16.3016 ± 0.0011 Å
• α: 90°
• β: 103.033 ± 0.004°
• γ: 90°
• Cell volume: 2036.2 ± 0.2 ų
• Cell temperature: 273 K
• Ambient diffraction temperature: 273 K
• Number of distinct elements: 5
• 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: 0.067
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.274
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No