Information card for entry 7251786

Structure parameters

• Formula: C16 H19 Br N4 O3 S
• Calculated formula: C16 H19 Br N4 O3 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: 6.8129 ± 0.0001 Å
• b: 9.1551 ± 0.0001 Å
• c: 15.645 ± 0.0001 Å
• α: 83.898 ± 0.001°
• β: 78.195 ± 0.001°
• γ: 71.032 ± 0.001°
• Cell volume: 902.482 ± 0.019 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0226
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.0597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No