Information card for entry 2235837

Structure parameters

• Chemical name: 5-(Adamantan-1-yl)-3-[(2-methoxyethyl)sulfanyl]-4-phenyl-4<i>H</i>-1,2,4-triazole
• Formula: C21 H27 N3 O S
• Calculated formula: C21 H27 N3 O S
• SMILES: COCCSc1nnc(n1c1ccccc1)C12CC3CC(C2)CC(C1)C3
• Title of publication: 5-(Adamantan-1-yl)-3-[(2-methoxyethyl)sulfanyl]-4-phenyl-4<i>H</i>-1,2,4-triazole
• Authors of publication: El-Emam, Ali A.; Al-Abdullah, Ebtehal S.; Asiri, Hanadi H.; Chantrapromma, Suchada; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2326
• a: 22.5107 ± 0.0005 Å
• b: 9.7642 ± 0.0002 Å
• c: 19.5594 ± 0.0003 Å
• α: 90°
• β: 116.679 ± 0.001°
• γ: 90°
• Cell volume: 3841.43 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0497
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes