Information card for entry 7063433

Structure parameters

• Formula: C9 H12 N2 S
• Calculated formula: C9 H12 N2 S
• Title of publication: Synthesis, crystal structure, thermal analysis, spectroscopic, optical polarizability, and DFT studies, and molecular docking approaches of novel 2-methyl-benzylammonium derivatives for potential anti-inflammatory control
• Authors of publication: Ferchichi, Amal; Makhlouf, Jawher; Chukwuemeka, Kelechi; Valkonen, Arto; Abuelizz, Hatem A.; Al-Salahi, Rashad; El Bakri, Youness; Smirani, Wajda
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• a: 6.5707 ± 0.0003 Å
• b: 10.0248 ± 0.0005 Å
• c: 14.7305 ± 0.0008 Å
• α: 100.787 ± 0.002°
• β: 91.137 ± 0.003°
• γ: 90.534 ± 0.003°
• Cell volume: 952.88 ± 0.08 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No