Information card for entry 7240597

Structure parameters

• Formula: C21 H18 N4 O2 S
• Calculated formula: C21 H18 N4 O2 S
• SMILES: S=C(NC(=O)c1ccccc1)Nc1ccc(cc1)c1nc2c([nH]1)cccc2.O
• Title of publication: Synthesis, X-ray crystal structure elucidation and Hirshfeld surface analysis of N-((4-(1H-benzo[d]imidazole-2-yl)phenyl)carbamothioyl)benzamide: investigations for elastase inhibition, antioxidant and DNA binding potentials for biological applications
• Authors of publication: Arshad, Nasima; Rafiq, Mamoona; Ujan, Rabail; Saeed, Aamer; Farooqi, Shahid I.; Perveen, Fouzia; Channar, Pervaiz Ali; Ashraf, Saba; Abbas, Qamar; Ahmed, Ashfaq; Hokelek, Tuncer; Kaur, Manpreet; Jasinski, Jerry P.
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 35
• Pages of publication: 20837 - 20851
• a: 6.9104 ± 0.0003 Å
• b: 19.6432 ± 0.0007 Å
• c: 14.0505 ± 0.0005 Å
• α: 90°
• β: 100.235 ± 0.004°
• γ: 90°
• Cell volume: 1876.9 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0856
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1497
• Weighted residual factors for all reflections included in the refinement: 0.1744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No