Information card for entry 7245057

Structure parameters

• Formula: C16 H12 Cl2 N2 O2 S
• Calculated formula: C16 H12 Cl2 N2 O2 S
• SMILES: Clc1c(C(=O)NC(=S)Nc2ccc(cc2)C(=O)C)ccc(Cl)c1
• Title of publication: Structure and surface analyses of a newly synthesized acyl thiourea derivative along with its in silico and in vitro investigations for RNR, DNA binding, urease inhibition and radical scavenging activities
• Authors of publication: Khalid, Aqsa; Arshad, Nasima; Channar, Pervaiz Ali; Saeed, Aamer; Mir, Muhammad Ismail; Abbas, Qamar; Ejaz, Syeda Abida; Hökelek, Tuncer; Saeed, Amna; Tehzeeb, Arfa
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 27
• Pages of publication: 17194 - 17207
• 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