Information card for entry 2235702

Structure parameters

• Chemical name: 3-Ethoxymethyl-1,4-dihydroquinolin-4-one
• Formula: C12 H13 N O2
• Calculated formula: C12 H13 N O2
• SMILES: O=c1c2c([nH]cc1COCC)cccc2
• Title of publication: 3-Ethoxymethyl-1,4-dihydroquinolin-4-one
• Authors of publication: Zaghary, Wafaa A.; Al-Wabli, Reem I.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2234
• a: 18.179 ± 0.003 Å
• b: 12.4052 ± 0.0016 Å
• c: 4.4529 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1004.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes