Information card for entry 4033895

Structure parameters

• Common name: Vbchem310_a
• Formula: C13 H13 N O3 S2
• Calculated formula: C13 H13 N O3 S2
• SMILES: S(=O)(=O)(NCC(=O)c1cscc1)c1ccc(cc1)C
• Title of publication: Metal-Free Amidation Reactions of Terminal Alkynes with Benzenesulfonamide.
• Authors of publication: Mahato, Sachinta; Santra, Sougata; Zyryanov, Grigory V.; Majee, Adinath
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 6
• Pages of publication: 3176 - 3183
• a: 15.6001 ± 0.0016 Å
• b: 7.2148 ± 0.0007 Å
• c: 12.1001 ± 0.0012 Å
• α: 90°
• β: 99.063 ± 0.005°
• γ: 90°
• Cell volume: 1344.9 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0776
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1812
• Weighted residual factors for all reflections included in the refinement: 0.2067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.342
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No