Information card for entry 4030168

Structure parameters

• Chemical name: Ethyl 5-(4-chlorophenyl)-3-(3-nitrophenyl)-1<i>H</i>-pyrrole-2- carboxylate
• Formula: C19 H15 Cl N2 O4
• Calculated formula: C19 H15 Cl N2 O4
• SMILES: Clc1ccc(cc1)c1[nH]c(c(c1)c1cccc(c1)N(=O)=O)C(=O)OCC
• Title of publication: One-pot synthesis of pyrrole-2-carboxylates and -carboxamides via an electrocyclization/oxidation sequence.
• Authors of publication: Imbri, Dennis; Netz, Natalie; Kucukdisli, Murat; Kammer, Lisa Marie; Jung, Philipp; Kretzschmann, Annika; Opatz, Till
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 23
• Pages of publication: 11750 - 11758
• a: 11.2411 ± 0.0007 Å
• b: 7.7513 ± 0.0005 Å
• c: 19.5834 ± 0.0012 Å
• α: 90°
• β: 103.11 ± 0.0017°
• γ: 90°
• Cell volume: 1661.89 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No