Information card for entry 2226364

Structure parameters

• Chemical name: Ethyl 5-cyano-8-nitro-2,3,4,4a,5,6-hexahydro- 1<i>H-</i>pyrido[1,2-<i>a</i>]quinoline-5-carboxylate
• Formula: C17 H19 N3 O4
• Calculated formula: C17 H19 N3 O4
• SMILES: c12N3[C@@H]([C@](Cc2cc(cc1)N(=O)=O)(C#N)C(=O)OCC)CCCC3.c12N3[C@H]([C@@](Cc2cc(cc1)N(=O)=O)(C#N)C(=O)OCC)CCCC3
• Title of publication: Ethyl 5-cyano-8-nitro-2,3,4,4a,5,6-hexahydro-1<i>H</i>-pyrido[1,2-<i>a</i>]quinoline-5-carboxylate
• Authors of publication: Yapo, Yapi Marcellin; Konan, Kouakou Michel; Adjou, Ané; Timotou, Adéyolé; Tenon, Jules A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1735
• a: 8.8257 ± 0.0004 Å
• b: 9.2256 ± 0.0005 Å
• c: 10.5011 ± 0.0006 Å
• α: 88.246 ± 0.004°
• β: 75.089 ± 0.002°
• γ: 83.289 ± 0.003°
• Cell volume: 820.57 ± 0.08 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 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: 0.0934
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections: 0.1236
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0372
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes