Information card for entry 1543157

Structure parameters

• Formula: C22 H28 N4 O4
• Calculated formula: C22 H28 N4 O4
• SMILES: O(C(=O)C(c1c(c(c(N(C)C)[nH]1)C#N)c1ccc(N(C)C)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: 15.0264 ± 0.0017 Å
• b: 19.058 ± 0.002 Å
• c: 15.9395 ± 0.0019 Å
• α: 90°
• β: 112.057 ± 0.003°
• γ: 90°
• Cell volume: 4230.6 ± 0.8 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: 0.0762
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No