Information card for entry 7126932

Structure parameters

• Formula: C21 H16 N2 O2 S
• Calculated formula: C21 H16 N2 O2 S
• SMILES: S(=O)(=O)(/C=C(/n1cnc2ccccc12)c1ccccc1)c1ccccc1
• Title of publication: Stereoselective aminosulfonylation of alkynes: an approach to access (Z)-β-amino vinylsulfones.
• Authors of publication: Ansari, Mohd Yeshab; Swarnkar, Sumedha; Kumar, Atul
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 66
• Pages of publication: 9561 - 9564
• a: 10.334 ± 0.004 Å
• b: 10.31 ± 0.004 Å
• c: 17.381 ± 0.006 Å
• α: 90°
• β: 104.83 ± 0.006°
• γ: 90°
• Cell volume: 1790.1 ± 1.2 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: 0.0811
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 0.866
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No