Information card for entry 7158203

Structure parameters

• Formula: C22 H18 Cl N O2 S
• Calculated formula: C22 H18 Cl N O2 S
• SMILES: S1(=O)(=O)N(/C(=C(/c2ccc(Cl)cc2)c2ccccc2)c2c1ccc(c2)C)C
• Title of publication: Palladium-catalysed cyclisation of ynamides and propargyl tethered iodosulfonamides with boronic acids leading to benzosultams.
• Authors of publication: Sandeep, K.; Siva Reddy, Alla; Kumara Swamy, K. C.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 31
• Pages of publication: 6871 - 6882
• a: 10.0494 ± 0.0011 Å
• b: 10.1081 ± 0.001 Å
• c: 10.9713 ± 0.001 Å
• α: 104.997 ± 0.003°
• β: 112.432 ± 0.003°
• γ: 95.785 ± 0.004°
• Cell volume: 969.89 ± 0.17 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No