Information card for entry 2238098

Structure parameters

• Chemical name: 8-{[3-(3-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy}quinoline monohydrate
• Formula: C19 H17 N3 O4
• Calculated formula: C19 H17 N3 O4
• SMILES: COc1cccc(c1)c1noc(n1)COc1cccc2c1nccc2.O
• Title of publication: 8-{[3-(3-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy}quinoline monohydrate
• Authors of publication: Shen, Hong; Bai, Shu-Yuan; Han, Xin-Yi; Li, Xiang-Zhi; Wang, Hai-Bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o760
• a: 7.951 ± 0.0016 Å
• b: 6.987 ± 0.0014 Å
• c: 30.395 ± 0.006 Å
• α: 90°
• β: 92.31 ± 0.03°
• γ: 90°
• Cell volume: 1687.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1667
• Weighted residual factors for all reflections included in the refinement: 0.1949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes