Information card for entry 8107295

Structure parameters

• Formula: C20 H24 N4 O2 S
• Calculated formula: C20 H24 N4 O2 S
• SMILES: S(c1nnc(n1C)C12CC3CC(C1)CC(C2)C3)Cc1ccc(N(=O)=O)cc1
• Title of publication: Crystal structure of 3-(adamantan-1-yl)-4-methyl-5-{[(4-nitrophenyl)methyl]sulfanyl}-4H-1,2,4-triazole, C20H24N4O2S
• Authors of publication: Al-Wahaibi, Lamya H.; Abdelbaky, Mohammed S. M.; Garcia-Granda, Santiago; Tiekink, Edward R. T.; El-Emam, Ali A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 6
• Pages of publication: 1067 - 1070
• a: 28.5901 ± 0.001 Å
• b: 6.4383 ± 0.0004 Å
• c: 20.06 ± 0.001 Å
• α: 90°
• β: 99.682 ± 0.004°
• γ: 90°
• Cell volume: 3639.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1046
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No