Information card for entry 7158202

Structure parameters

• Formula: C21 H19 N O2 S2
• Calculated formula: C21 H19 N O2 S2
• SMILES: S1(=O)(=O)N(/C(=C(\c2ccc(cc2)C)c2cscc2)c2cc(ccc12)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: 9.8974 ± 0.0002 Å
• b: 9.9589 ± 0.0003 Å
• c: 11.7524 ± 0.0003 Å
• α: 90.477 ± 0.002°
• β: 106.658 ± 0.002°
• γ: 116.051 ± 0.002°
• Cell volume: 984.84 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0557
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No