Information card for entry 4032723

Structure parameters

• Chemical name: Methyl 2-(4-bromophenyl)-5-(4-nitrophenyl)-1H-pyrrole-3-carboxylate
• Formula: C18 H13 Br N2 O4
• Calculated formula: C18 H13 Br N2 O4
• SMILES: Brc1ccc(c2[nH]c(c3ccc(N(=O)=O)cc3)cc2C(=O)OC)cc1
• Title of publication: Fe(II)-Catalyzed Isomerization of 4-Vinylisoxazoles into Pyrroles.
• Authors of publication: Galenko, Ekaterina E.; Bodunov, Vladimir A.; Galenko, Alexey V.; Novikov, Mikhail S.; Khlebnikov, Alexander F.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 16
• Pages of publication: 8568 - 8579
• a: 18.0919 ± 0.001 Å
• b: 7.0413 ± 0.0003 Å
• c: 13.4921 ± 0.0009 Å
• α: 90°
• β: 111.573 ± 0.007°
• γ: 90°
• Cell volume: 1598.37 ± 0.17 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0389
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No