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Information card for entry 4030168
Preview
| Coordinates | 4030168.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178480 (current) | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/01. |
4030168.cif |
| 131401 | 2015-02-07 | cif/ Updating files of 4030168, 4030169 Original log message: Adding full bibliography for 4030168--4030169.cif. |
4030168.cif |
| 127433 | 2014-11-16 | cif/ Adding structures of 4030168, 4030169 via cif-deposit CGI script. |
4030168.cif |
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Users of the data should acknowledge the original authors of the
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