Information card for entry 7247752

Structure parameters

• Formula: C16 H12 Cl2 N2 O2 S
• Calculated formula: C16 H12 Cl2 N2 O2 S
• Title of publication: Synthesis, biological evaluation and in silico investigations of benzotriazole derivatives as potential inhibitors of NIMA related kinase
• Authors of publication: Qadri, Tahir; Aziz, Mubashir; Channar, Pervaiz Ali; Ejaz, Syeda Abida; Hussain, Mumtaz; Attaullah, Hafiz Muhammad; Ujan, Rabail; Hussain, Zahid; Zehra, Tasneem; Saeed, Aamer; Shah, M. R.; Ogaly, Hanan A.; Al-Zahrani, Fatimah A. M.
• Journal of publication: RSC Advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 48
• Pages of publication: 33826 - 33843
• a: 13.6684 ± 0.0008 Å
• b: 9.1256 ± 0.0004 Å
• c: 14.0839 ± 0.0008 Å
• α: 90°
• β: 111.168 ± 0.007°
• γ: 90°
• Cell volume: 1638.18 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No