Information card for entry 1543156

Structure parameters

• Chemical name: Diethyl 2 -(3-(4-aminophenyl)-4-cyano-5-(dimethylamino)-1H-pyrrol-2-yl)malonate
• Formula: C20 H24 N4 O4
• Calculated formula: C20 H24 N4 O4
• SMILES: O(C(=O)C(C(=O)OCC)c1[nH]c(N(C)C)c(C#N)c1c1ccc(N)cc1)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: 7.8318 ± 0.0006 Å
• b: 10.2287 ± 0.0009 Å
• c: 13.5191 ± 0.0012 Å
• α: 108.782 ± 0.003°
• β: 106.051 ± 0.003°
• γ: 94.161 ± 0.003°
• Cell volume: 969.7 ± 0.15 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0526
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No