Information card for entry 4033081

Structure parameters

• Chemical name: (2E,3E)-Diethyl 2-(((E)-3-ethoxy-3-oxoprop-1-enyloxy)methylene)-3-((3-(ethoxycarbonyl)-4,6-dimethylpyridin-2-ylamino)methylene)succinate
• Formula: C25 H32 N2 O9
• Calculated formula: C25 H32 N2 O9
• SMILES: n1c(c(c(cc1C)C)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: 8.2258 ± 0.0004 Å
• b: 11.9963 ± 0.0006 Å
• c: 14.8642 ± 0.0008 Å
• α: 79.378 ± 0.004°
• β: 77.597 ± 0.004°
• γ: 76.203 ± 0.004°
• Cell volume: 1377.45 ± 0.13 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: 0.0973
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1604
• Weighted residual factors for all reflections included in the refinement: 0.1825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No