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Information card for entry 7218396
Preview
| Coordinates | 7218396.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H22 Cl N O2 |
|---|---|
| Calculated formula | C22 H22 Cl N O2 |
| SMILES | c1(ccc(cc1)C(NCc1ccccc1)=C1C(=O)CC(CC1=O)(C)C)Cl |
| Title of publication | Three-component reaction between substituted β-nitrostyrenes, β-dicarbonyl compounds and amines: diversity-oriented synthesis of novel β-enaminones |
| Authors of publication | Ye, Weijian; Li, Yan; Zhou, Lanxiang; Liu, Juanjuan; Wang, Cunde |
| Journal of publication | Green Chem. |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 1 |
| Pages of publication | 188 |
| a | 7.5759 ± 0.0006 Å |
| b | 11.0478 ± 0.001 Å |
| c | 23.488 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1965.9 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0956 |
| Residual factor for significantly intense reflections | 0.0577 |
| Weighted residual factors for significantly intense reflections | 0.1418 |
| Weighted residual factors for all reflections included in the refinement | 0.1606 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180514 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/83. |
7218396.cif |
| 131086 | 2015-02-04 | cif/ Updating files of 7218396, 7218397, 7218398 Original log message: Adding full bibliography for 7218396--7218398.cif. |
7218396.cif |
| 125130 | 2014-10-09 | cif/ Adding structures of 7218396, 7218397, 7218398 via cif-deposit CGI script. |
7218396.cif |
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Users of the data should acknowledge the original authors of the
structural data.