Information card for entry 7151542

Structure parameters

• Chemical name: Diethyl 2-(2-chloro-1,2-bis(ethoxy-carbonyl)vinyl)- 6-methoxy1-1-methyl-1,2-dihydroquinoline-3,4-dicarboxylate
• Formula: C25 H30 Cl N O9
• Calculated formula: C25 H30 Cl N O9
• SMILES: ClC(=C(C(=O)OCC)\C1N(C)c2ccc(OC)cc2C(=C1C(=O)OCC)C(=O)OCC)\C(=O)OCC
• Title of publication: The surprising nucleophilic addition of aminochlorocarbenes to diethyl acetylenedicarboxylate and to oxalyl chloride: quinolines and benzo[1,4]diazepines from N-alkylformanilides and oxalyl chloride in the presence of H�nig's base
• Authors of publication: Cheng, Ying; Yang, Hua; Meth-Cohn, Otto
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 20
• Pages of publication: 3605
• a: 8.312 ± 0.012 Å
• b: 8.487 ± 0.013 Å
• c: 19.91 ± 0.03 Å
• α: 78.19 ± 0.03°
• β: 81.52 ± 0.03°
• γ: 88.99 ± 0.03°
• Cell volume: 1360 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1848
• Residual factor for significantly intense reflections: 0.0803
• Weighted residual factors for significantly intense reflections: 0.1756
• Weighted residual factors for all reflections included in the refinement: 0.2216
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No