Information card for entry 7158204

Structure parameters

• Formula: C20 H21 N O2 S
• Calculated formula: C20 H21 N O2 S
• SMILES: S1(=O)(=O)N(C/C(=C(\c2ccccc2)C2CC2)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: 20.5737 ± 0.0008 Å
• b: 6.0343 ± 0.0002 Å
• c: 14.7085 ± 0.0008 Å
• α: 90°
• β: 104.444 ± 0.004°
• γ: 90°
• Cell volume: 1768.31 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0901
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1453
• Weighted residual factors for all reflections included in the refinement: 0.1692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No