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Information card for entry 7111536
Preview
| Coordinates | 7111536.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H25 N O5 |
|---|---|
| Calculated formula | C26 H25 N O5 |
| SMILES | O=C(OC)[C@@]1(c2ccccc2)[C@@H](c2ccccc2)C[C@@](O)(C(=O)OC)N1c1ccccc1.O=C(OC)[C@]1(c2ccccc2)[C@H](c2ccccc2)C[C@](O)(C(=O)OC)N1c1ccccc1 |
| Title of publication | One-pot three-component tandem reaction of diazo compounds with anilines and unsaturated ketoesters: a novel synthesis of 2,3-dihydropyrrole derivatives |
| Authors of publication | Zhu, Yingguang; Zhai, Changwei; Yue, Yongli; Yang, Liping; Hu, Wenhao |
| Journal of publication | Chemical Communications |
| Year of publication | 2009 |
| Journal issue | 11 |
| Pages of publication | 1362 - 1364 |
| a | 9.0431 ± 0.0002 Å |
| b | 9.1987 ± 0.0002 Å |
| c | 14.3311 ± 0.0002 Å |
| α | 104.742 ± 0.001° |
| β | 98.081 ± 0.001° |
| γ | 101.16 ± 0.001° |
| Cell volume | 1108.22 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0411 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.1014 |
| Weighted residual factors for all reflections included in the refinement | 0.1062 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7111536.cif |
| 180229 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/15. |
7111536.cif |
| 96629 | 2014-01-29 | cif/ Adding structures of 7111536, 7111537 via cif-deposit CGI script. |
7111536.cif |
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Users of the data should acknowledge the original authors of the
structural data.