Information card for entry 2237714

Structure parameters

• Chemical name: Ethyl 2-(quinolin-8-yloxy)acetate monohydrate
• Formula: C13 H15 N O4
• Calculated formula: C13 H15 N O4
• SMILES: CCOC(=O)COc1cccc2cccnc12.O
• Title of publication: Ethyl 2-(quinolin-8-yloxy)acetate monohydrate
• Authors of publication: Kumar, Mohan; Mallikarjunaswamy, C.; Sridhar, M. A.; Bhadregowda, D. G.; Kapoor, Kamini; Gupta, Vivek K.; Kant, Rajni
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o623
• a: 6.9562 ± 0.0004 Å
• b: 17.505 ± 0.0009 Å
• c: 10.5304 ± 0.0006 Å
• α: 90°
• β: 100.124 ± 0.005°
• γ: 90°
• Cell volume: 1262.3 ± 0.12 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: 0.1043
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes