Information card for entry 7251781

Structure parameters

• Formula: C16 H16 Br N3 S
• Calculated formula: C16 H16 Br N3 S
• Title of publication: Synthesis of sulfanyl derivatives of 1,2,4-triazoles via an acid catalyzed intramolecular cyclization of isothiosemicarbazones: structural characterization, E/Z isomerism, mechanistic insights and in vitro cytotoxicity
• Authors of publication: Snisha, Kallivalappil; Karthikeyan, Mano Chitra; Bhuvanesh, Nattamai; Arockiam, Antony Joseph Velanganni; Karvembu, Ramasamy
• Journal of publication: RSC Advances
• Year of publication: 2026
• Journal volume: 16
• Journal issue: 15
• Pages of publication: 13433 - 13446
• a: 10.975 ± 0.0001 Å
• b: 13.7631 ± 0.0001 Å
• c: 10.4977 ± 0.0001 Å
• α: 90°
• β: 94.709 ± 0.001°
• γ: 90°
• Cell volume: 1580.33 ± 0.02 ų
• Cell temperature: 99.98 ± 0.1 K
• Ambient diffraction temperature: 99.98 ± 0.1 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: 0.0356
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No