Information card for entry 4033082

Structure parameters

• Chemical name: (2E,3E)-Diethyl 2-(((E)-3-ethoxy-3-oxoprop-1-enyloxy)methylene)-3-((3-(ethoxycarbonyl)quinolin-2-ylamino)methylene)succinate
• Formula: C27 H30 N2 O9
• Calculated formula: C27 H30 N2 O9
• SMILES: n1c(c(cc2ccccc12)C(=O)OCC)N/C=C(\C(=C/O/C=C/C(=O)OCC)/C(=O)OCC)C(=O)OCC
• Title of publication: The Elusive Paal-Knorr Intermediates in the Trofimov Synthesis of Pyrroles: Experimental and Theoretical Studies.
• Authors of publication: Sączewski, Jarosław; Fedorowicz, Joanna; Gdaniec, Maria; Wiśniewska, Paulina; Sieniawska, Emilia; Drażba, Zuzanna; Rzewnicka, Justyna; Balewski, Łukasz
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 18
• Pages of publication: 9737 - 9743
• a: 8.8727 ± 0.0006 Å
• b: 11.1374 ± 0.0007 Å
• c: 15.4529 ± 0.0009 Å
• α: 100.611 ± 0.005°
• β: 95.091 ± 0.005°
• γ: 112.613 ± 0.006°
• Cell volume: 1363.95 ± 0.17 ų
• Cell temperature: 294.74 ± 0.1 K
• Ambient diffraction temperature: 294.74 ± 0.1 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: 0.0659
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No