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Information card for entry 1504156
Preview
| Coordinates | 1504156.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | ethyl 5-(2-(4-nitrophenyl)-2-oxoethyl)-2-phenyl-1-tosyl-2,5-dihydro-1H-pyrrole -3-carboxylate |
|---|---|
| Formula | C28 H26 N2 O7 S |
| Calculated formula | C28 H26 N2 O7 S |
| SMILES | S(=O)(=O)(N1[C@H](C(=C[C@H]1CC(=O)c1ccc(N(=O)=O)cc1)C(=O)OCC)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1[C@@H](C(=C[C@@H]1CC(=O)c1ccc(N(=O)=O)cc1)C(=O)OCC)c1ccccc1)c1ccc(cc1)C |
| Title of publication | New access to trisubstituted 3-pyrrolines under phosphine catalysis. |
| Authors of publication | Schuler, Marie; Duvvuru, Deepti; Retailleau, Pascal; Betzer, Jean-François; Marinetti, Angela |
| Journal of publication | Organic letters |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 19 |
| Pages of publication | 4406 - 4409 |
| a | 11.33 ± 0.004 Å |
| b | 10.825 ± 0.004 Å |
| c | 21.832 ± 0.008 Å |
| α | 90° |
| β | 96.054 ± 0.006° |
| γ | 90° |
| Cell volume | 2662.7 ± 1.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0908 |
| Residual factor for significantly intense reflections | 0.0766 |
| Weighted residual factors for significantly intense reflections | 0.1899 |
| Weighted residual factors for all reflections included in the refinement | 0.2114 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.241 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1504156.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504156.cif |
| 39420 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1504156 via cif-deposit CGI script. |
1504156.cif |
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