Information card for entry 8107381

Structure parameters

• Formula: C20 H22 N4 O S
• Calculated formula: C20 H22 N4 O S
• SMILES: C(#N)c1ccccc1NCN1C(=S)OC(C23CC4CC(C2)CC(C3)C4)=N1
• Title of publication: Crystal structure of 2-({[5-(adamantan-2-yl)-2-sulfanylidene-1,3,4-oxadiazolidin-3-yl]methyl}amino)benzonitrile, C20H22N4OS
• Authors of publication: Al-Wahaibi, Lamya H.; Blacque, Olivier; Al-Shaalan, Nora H.; Tiekink, Edward R. T.; El-Emam, Ali A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 2
• Pages of publication: 159 - 161
• a: 6.8528 ± 0.0003 Å
• b: 11.3498 ± 0.0005 Å
• c: 13.3896 ± 0.0009 Å
• α: 114.083 ± 0.005°
• β: 104.326 ± 0.004°
• γ: 90.369 ± 0.003°
• Cell volume: 914.38 ± 0.09 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 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: 0.0975
• Residual factor for significantly intense reflections: 0.0844
• Weighted residual factors for significantly intense reflections: 0.2079
• Weighted residual factors for all reflections included in the refinement: 0.2217
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No