Information card for entry 2234791

Structure parameters

• Chemical name: 2-{[5-(Adamantan-1-yl)-4-methyl-4<i>H</i>-1,2,4-triazol-3-yl]sulfanyl}- <i>N</i>,<i>N</i>-dimethylethanamine
• Formula: C17 H28 N4 S
• Calculated formula: C17 H28 N4 S
• SMILES: S(CCN(C)C)c1n(c(C23CC4CC(CC(C4)C2)C3)nn1)C
• Title of publication: 2-{[5-(Adamantan-1-yl)-4-methyl-4<i>H</i>-1,2,4-triazol-3-yl]sulfanyl}-<i>N</i>,<i>N</i>-dimethylethanamine
• Authors of publication: El-Emam, Ali A.; Lahsasni, Siham; Asiri, Hanadi H.; Quah, Ching Kheng; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1356
• a: 12.5133 ± 0.0007 Å
• b: 10.3779 ± 0.0005 Å
• c: 14.3044 ± 0.0008 Å
• α: 90°
• β: 106.766 ± 0.003°
• γ: 90°
• Cell volume: 1778.63 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1795
• Weighted residual factors for all reflections included in the refinement: 0.1843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes