Information card for entry 7242251

Structure parameters

• Formula: C14 H12 Br N3 O2 S
• Calculated formula: C14 H12 Br N3 O2 S
• SMILES: c1c2c(c(ccc2NS(=O)(=O)c2ccc(cc2)C)Br)[nH]n1
• Title of publication: A regioselective C7 bromination and C7 palladium-catalyzed Suzuki‒Miyaura cross-coupling arylation of 4-substituted NH-free indazoles
• Authors of publication: Boujdi, Khalid; El Brahmi, Nabil; Graton, Jérôme; Dubreuil, Didier; Collet, Sylvain; Mathé-Allainmat, Monique; Akssira, Mohamed; Lebreton, Jacques; El Kazzouli, Saïd
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 7107 - 7114
• a: 14.3718 ± 0.0004 Å
• b: 5.0528 ± 0.0002 Å
• c: 19.9057 ± 0.0006 Å
• α: 90°
• β: 92.002 ± 0.002°
• γ: 90°
• Cell volume: 1444.63 ± 0.08 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.038
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No