Information card for entry 7244658

Structure parameters

• Formula: C11 H11 N3 O S
• Calculated formula: C11 H11 N3 O S
• SMILES: S=C(N/N=C/c1c(OCC#C)cccc1)N
• 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: 8.6009 ± 0.0005 Å
• b: 10.6365 ± 0.0007 Å
• c: 13.6233 ± 0.0009 Å
• α: 95.201 ± 0.005°
• β: 95.934 ± 0.005°
• γ: 107.575 ± 0.005°
• Cell volume: 1171.97 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 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: 0.0782
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No