Information card for entry 1553205

Structure parameters

• Formula: C22 H20 Cl N O2 S
• Calculated formula: C22 H20 Cl N O2 S
• SMILES: S(=O)(=O)(N(Cc1ccccc1)C(=C\c1ccccc1)/Cl)c1ccc(cc1)C
• Title of publication: Triphenylphosphine promoted regio and stereoselective α-halogenation of ynamides
• Authors of publication: Prabagar, B.; Nayak, Sanatan; Mallick, Rajendra K.; Prasad, Rangu; Sahoo, Akhila K.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 1
• Pages of publication: 110
• a: 11.4861 ± 0.0004 Å
• b: 14.0594 ± 0.0004 Å
• c: 13.486 ± 0.0004 Å
• α: 90°
• β: 111.393 ± 0.004°
• γ: 90°
• Cell volume: 2027.77 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No