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Information card for entry 1512086
Preview
| Coordinates | 1512086.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H22 Cl N3 O5 |
|---|---|
| Calculated formula | C25 H22 Cl N3 O5 |
| SMILES | Clc1ccc(n2c(c(c(c2c2ccccc2)C(C(=O)N)C#N)C(=O)OCC)C(=O)OCC)cc1 |
| Title of publication | Highly Efficient Synthesis of Polysubstituted Pyrroles via Four-Component Domino Reaction |
| Authors of publication | Feng, Xian; Wang, Qian; Lin, Wei; Dou, Guo-Lan; Huang, Zhi-Bin; Shi, Da-Qing |
| Journal of publication | Organic Letters |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 10 |
| Pages of publication | 2542 |
| a | 10.8394 ± 0.0011 Å |
| b | 11.4488 ± 0.0012 Å |
| c | 11.4719 ± 0.0009 Å |
| α | 74.667 ± 0.001° |
| β | 81.908 ± 0.002° |
| γ | 63.495 ± 0.001° |
| Cell volume | 1228.2 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1129 |
| Residual factor for significantly intense reflections | 0.0563 |
| Weighted residual factors for significantly intense reflections | 0.1102 |
| Weighted residual factors for all reflections included in the refinement | 0.1424 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1512086.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. |
1512086.cif |
| 87216 | 2013-07-14 | cif/ Adding structures of 1512086 via cif-deposit CGI script. |
1512086.cif |
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Users of the data should acknowledge the original authors of the
structural data.