Information card for entry 7244659

Structure parameters

• Formula: C18 H14 N4 O S
• Calculated formula: C18 H14 N4 O S
• SMILES: s1c(nc(c2ccccc2)c1)N/N=C/c1c(OCC#N)cccc1
• Title of publication: Acetylene containing 2-(2-hydrazinyl)thiazole derivatives: design, synthesis, and in vitro and in silico evaluation of antimycobacterial activity against Mycobacterium tuberculosis
• Authors of publication: Maganti, Lakshmi Haritha Bharathi; Ramesh, Deepthi; Vijayakumar, Balaji Gowrivel; Khan, Mohd Imran K.; Dhayalan, Arunkumar; Kamalraja, Jayabal; Kannan, Tharanikkarasu
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 14
• Pages of publication: 8771 - 8782
• a: 10.6038 ± 0.0007 Å
• b: 9.9316 ± 0.0007 Å
• c: 16.1177 ± 0.0011 Å
• α: 90°
• β: 93.716 ± 0.007°
• γ: 90°
• Cell volume: 1693.8 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No