Information card for entry 8106856

Structure parameters

• Formula: C19 H22 Cl N3 O S
• Calculated formula: C19 H22 Cl N3 O S
• SMILES: S=C1OC(=NN1CNc1ccc(Cl)cc1)C12CC3CC(C2)CC(C1)C3
• Title of publication: Crystal structure of 5-(adamantan-1-yl)-3-[(4-chloroanilino)methyl]-2,3-dihydro-1,3,4-oxadiazole-2-thione, C19H22ClN3OS
• Authors of publication: Al-Alshaikh, Monirah A.; Ghabbour, Hazem A.; Al-Tamimi, Abdul-Malek S.; Abdelbaky, Mohammed S.M.; Garcia-Granda, Santiago; El-Emam, Ali A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 1
• Pages of publication: 301 - 303
• a: 7.0418 ± 0.0002 Å
• b: 10.8802 ± 0.0003 Å
• c: 23.5506 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1804.36 ± 0.08 ų
• Cell temperature: 100.3 ± 0.6 K
• Ambient diffraction temperature: 100.3 ± 0.6 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No