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Information card for entry 1508860
Preview
| Coordinates | 1508860.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1508860.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1508860.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508860.cif |
| 74010 | 2013-02-21 | cif/ Adding structures of 1508860 via cif-deposit CGI script. |
1508860.cif |
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Users of the data should acknowledge the original authors of the
structural data.