Information card for entry 1508860

Structure parameters

• Chemical name: ethyl 2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
• Formula: C14 H15 N O2
• Calculated formula: C14 H15 N O2
• SMILES: c1(c(cc(c2ccccc2)[nH]1)C(=O)OCC)C
• Title of publication: Cu(OTf)(2)-Catalyzed Synthesis of 2,3-Disubstituted Indoles and 2,4,5-Trisubstituted Pyrroles from α-Diazoketones.
• Authors of publication: Reddy, B. V. Subba; Reddy, M. Ramana; Rao, Y. Gopal; Yadav, J. S.; Sridhar, B.
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 464 - 467
• a: 11.7298 ± 0.0008 Å
• b: 9.2723 ± 0.0006 Å
• c: 11.8853 ± 0.0008 Å
• α: 90°
• β: 103.883 ± 0.001°
• γ: 90°
• Cell volume: 1254.91 ± 0.15 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• 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: 0.0463
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No