Information card for entry 7128282

Structure parameters

• Chemical name: DM-3-84
• Formula: C22 H17 Cl N2 O
• Calculated formula: C22 H17 Cl N2 O
• SMILES: Clc1ccc(N2C(=O)c3c(NC/C2=C\c2ccccc2)cccc3)cc1
• 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: 10.4364 ± 0.0017 Å
• b: 12.3676 ± 0.0018 Å
• c: 14.215 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1834.8 ± 0.5 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No