Information card for entry 2242019

Structure parameters

• Chemical name: Ethyl 2-{[4-ethyl-5-(quinolin-8-yloxymethyl)-4<i>H</i>-1,2,4-triazol-3-yl]sulfanyl}acetate
• Formula: C18 H20 N4 O3 S
• Calculated formula: C18 H20 N4 O3 S
• SMILES: n1cccc2cccc(c12)OCc1n(c(nn1)SCC(=O)OCC)CC
• Title of publication: Crystal structure and Hirshfeld surface analysis of ethyl 2-{[4-ethyl-5-(quinolin-8-yloxymethyl)-4<i>H</i>-1,2,4-triazol-3-yl]sulfanyl}acetate
• Authors of publication: Bahoussi, Rawia Imane; Djafri, Ahmed; Chouaih, Abdelkader; Djafri, Ayada; Hamzaoui, Fodil
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 2
• Pages of publication: 173 - 176
• a: 4.088 ± 0.0003 Å
• b: 21.2246 ± 0.0015 Å
• c: 10.2037 ± 0.0007 Å
• α: 90°
• β: 99.407 ± 0.003°
• γ: 90°
• Cell volume: 873.43 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes