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Information card for entry 4507766
Preview
| Coordinates | 4507766.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C20 H17 F3 N2 O3 |
|---|---|
| Calculated formula | C20 H17 F3 N2 O3 |
| SMILES | FC(F)(F)c1cc(NC2=C(CN(Cc3ccccc3)C2=O)C(=O)OC)ccc1 |
| Title of publication | Development of four-component synthesis of tetra- and pentasubstituted polyfunctional dihydropyrroles: free permutation and combination of aromatic and aliphatic amines. |
| Authors of publication | Lv, Longyun; Zheng, Sichao; Cai, Xiaotie; Chen, Zhipeng; Zhu, Qiuhua; Liu, Shuwen |
| Journal of publication | ACS combinatorial science |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 4 |
| Pages of publication | 183 - 192 |
| a | 7.663 ± 0.002 Å |
| b | 8.714 ± 0.003 Å |
| c | 28.376 ± 0.009 Å |
| α | 90° |
| β | 93.862 ± 0.005° |
| γ | 90° |
| Cell volume | 1890.5 ± 1 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.1808 |
| Residual factor for significantly intense reflections | 0.0792 |
| Weighted residual factors for significantly intense reflections | 0.1854 |
| Weighted residual factors for all reflections included in the refinement | 0.2424 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4507766.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4507766.cif |
| 179613 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/77. |
4507766.cif |
| 85687 | 2013-05-07 | cif/ Adding structures of 4507766 via cif-deposit CGI script. |
4507766.cif |
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Users of the data should acknowledge the original authors of the
structural data.