Information card for entry 2226562

Structure parameters

• Chemical name: (<i>Z</i>)-Ethyl 2-oxo-3-(1,2-dihydroquinolin-2-ylidene)propanoate
• Formula: C14 H13 N O3
• Calculated formula: C14 H13 N O3
• SMILES: [O-]/C(=C\c1[nH+]c2ccccc2cc1)C(=O)OCC
• Title of publication: (<i>Z</i>)-Ethyl 2-oxo-3-(1,2-dihydroquinolin-2-ylidene)propanoate
• Authors of publication: Valkonen, Arto; Kolehmainen, Erkki; Ośmiałowski, Borys; Gawinecki, Ryszard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1746 - o1747
• a: 7.8367 ± 0.0003 Å
• b: 11.9726 ± 0.0006 Å
• c: 25.3156 ± 0.0013 Å
• α: 90°
• β: 99.019 ± 0.003°
• γ: 90°
• Cell volume: 2345.89 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1055
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes