Information card for entry 2211689

Structure parameters

• Chemical name: Ethyl 4-(2-amino-1-cyano-2-oxoethyl)-2-oxo-1-propyl-1,2-dihydroquinoline-3-carboxylate
• Formula: C18 H19 N3 O4
• Calculated formula: C18 H19 N3 O4
• SMILES: n1(c(=O)c(c(c2ccccc12)C(C(=O)N)C#N)C(=O)OCC)CCC
• Title of publication: Ethyl 4-(2-amino-1-cyano-2-oxoethyl)-2-oxo-1-propyl-1,2-dihydroquinoline-3-carboxylate
• Authors of publication: Shishkina, Svetlana V.; Shishkin, Oleg V.; Ukrainets, Igor V.; Bereznyakova, Natalya L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5386 - o5387
• a: 8.2279 ± 0.0015 Å
• b: 10.555 ± 0.002 Å
• c: 11.701 ± 0.003 Å
• α: 116.092 ± 0.015°
• β: 94.213 ± 0.016°
• γ: 104.475 ± 0.015°
• Cell volume: 863.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes