Information card for entry 4033083

Structure parameters

• Chemical name: Ethyl 2-(3-ethoxy-3-oxopropanamido)-4,6-dimethylnicotinate
• Formula: C15 H20 N2 O5
• Calculated formula: C15 H20 N2 O5
• SMILES: n1c(c(c(cc1C)C)C(=O)OCC)NC(=O)CC(=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: 10.9426 ± 0.0006 Å
• b: 17.63 ± 0.0011 Å
• c: 8.9922 ± 0.0005 Å
• α: 90°
• β: 112.155 ± 0.005°
• γ: 90°
• Cell volume: 1606.68 ± 0.17 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0787
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No