Information card for entry 7128283

Structure parameters

• Formula: C24 H22 N2 O3 S
• Calculated formula: C24 H22 N2 O3 S
• SMILES: S(=O)(=O)(N1c2c(C(=O)N(Cc3ccccc3)C(=C)C1)cccc2)c1ccc(cc1)C
• 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: 8.13 ± 0.003 Å
• b: 10.804 ± 0.006 Å
• c: 12.33 ± 0.005 Å
• α: 82.36 ± 0.02°
• β: 88.815 ± 0.012°
• γ: 80.34 ± 0.02°
• Cell volume: 1058.2 ± 0.8 ų
• Cell temperature: 273 K
• Ambient diffraction temperature: 273.15 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: 0.0626
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No