Information card for entry 1543159

Structure parameters

• Chemical name: Diethyl 2-(4-cyano-5-(dimethylamino)-3-(4-nitrophenyl)-1H-pyrrol-2-yl)malonate
• Formula: C20 H22 N4 O6
• Calculated formula: C20 H22 N4 O6
• SMILES: O(C(=O)C(c1[nH]c(N(C)C)c(C#N)c1c1ccc(N(=O)=O)cc1)C(=O)OCC)CC
• Title of publication: A Three-Step Synthesis of Tetrasubstituted NH-Pyrroles.
• Authors of publication: Reekie, Tristan A.; Donckele, Etienne J.; Manenti, Giorgio; Püntener, Salome; Trapp, Nils; Diederich, François
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 9
• Pages of publication: 2252 - 2255
• a: 9.5426 ± 0.0006 Å
• b: 13.1663 ± 0.0009 Å
• c: 16.2954 ± 0.001 Å
• α: 90°
• β: 101.215 ± 0.002°
• γ: 90°
• Cell volume: 2008.3 ± 0.2 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0789
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No