Information card for entry 1561706

Structure parameters

• Formula: C9 H11 N3 O3 S2
• Calculated formula: C9 H11 N3 O3 S2
• SMILES: S(=O)(=O)(N=N#N)CCCC(=O)c1sc(cc1)C
• Title of publication: Photocatalytic decarboxylative amidosulfonation enables direct transformation of carboxylic acids to sulfonamides
• Authors of publication: Nguyen, Vu T.; Haug, Graham C.; Nguyen, Viet D.; Vuong, Ngan T. H.; Arman, Hadi D.; Larionov, Oleg V.
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 5.4957 ± 0.0001 Å
• b: 5.8614 ± 0.0002 Å
• c: 18.6487 ± 0.0006 Å
• α: 83.542 ± 0.003°
• β: 88.913 ± 0.002°
• γ: 82.753 ± 0.002°
• Cell volume: 592.13 ± 0.03 ų
• Cell temperature: 99.98 ± 0.1 K
• Ambient diffraction temperature: 99.98 ± 0.1 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: 0.0396
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No