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Information card for entry 1517943
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| Coordinates | 1517943.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | diaminoalkene |
|---|---|
| Chemical name | (E)-methyl 3-amino-3-(4-bromophenyl)-2-(1,3-dioxoisoindolin-2-yl)acrylate |
| Formula | C18 H13 Br N2 O4 |
| Calculated formula | C18 H13 Br N2 O4 |
| SMILES | Brc1ccc(C(=C(N2C(=O)c3ccccc3C2=O)\C(=O)OC)\N)cc1 |
| Title of publication | Direct Oxidative Coupling of Enamines and Electron-Deficient Amines: TBAI/TBHP-Mediated Synthesis of Substituted Diaminoalkenes under Metal-Free Conditions. |
| Authors of publication | Yuan, Yucheng; Hou, Wenjuan; Zhang-Negrerie, Daisy; Zhao, Kang; Du, Yunfei |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 20 |
| Pages of publication | 5410 - 5413 |
| a | 8.4774 ± 0.0017 Å |
| b | 14.219 ± 0.003 Å |
| c | 15.561 ± 0.003 Å |
| α | 70.16 ± 0.03° |
| β | 75.47 ± 0.03° |
| γ | 83.16 ± 0.03° |
| Cell volume | 1706.8 ± 0.7 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 | 0.1406 |
| Residual factor for significantly intense reflections | 0.0653 |
| Weighted residual factors for significantly intense reflections | 0.1241 |
| Weighted residual factors for all reflections included in the refinement | 0.1419 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278158 (current) | 2022-09-25 | cod/ Reformatted the summary chemical formuale using the 'cif_filter' program. |
1517943.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. |
1517943.cif |
| 129076 | 2014-12-26 | Fixing formulae and Z values for several entries |
1517943.cif |
| 127240 | 2014-11-12 | cif/ Updating files of 1517943 Original log message: Adding full bibliography for 1517943.cif. |
1517943.cif |
| 125040 | 2014-10-07 | cif/ Adding structures of 1517943 via cif-deposit CGI script. |
1517943.cif |
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