Information card for entry 1569445

Structure parameters

• Formula: C23 H17 Cl N4 S
• Calculated formula: C23 H17 Cl N4 S
• Title of publication: Base-Controlled Regiospecific Mono-Benzylation/Allylation and Diallylation of 4-Aryl-5-indolyl-1,2,4-triazole-3-thione: Thio-Aza Allyl Rearrangement
• Authors of publication: Salama, Eid E.; Youssef, Mohamed F.; Boraei, Ahmed T. A.; Haukka, Matti; Soliman, Saied M.; Barakat, Assem; Sarhan, Ahmed A. M.
• Journal of publication: Crystals
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 992
• a: 12.1537 ± 0.0005 Å
• b: 12.8679 ± 0.0005 Å
• c: 15.0994 ± 0.0005 Å
• α: 70.272 ± 0.003°
• β: 69.417 ± 0.003°
• γ: 67.402 ± 0.004°
• Cell volume: 1984.17 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0344
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No