Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019675
Preview
| Coordinates | 2019675.cif |
|---|---|
| Structure factors | 2019675.hkl |
| Original IUCr paper | HTML |
| Common name | Tetramethyl 4,4'-(ethane-1,2-diylidene)bis(5-oxo-1-mesityl-4,5-dihydro-1<i>H</i>-pyrrole-2,3-dicarboxylate) |
|---|---|
| Chemical name | Tetramethyl 4,4'-(ethane-1,2-diylidene)bis[5-oxo-1-(2,4,6-trimethylphenyl)-4,5-dihydro-1<i>H</i>-pyrrole-2,3-dicarboxylate] |
| Formula | C36 H36 N2 O10 |
| Calculated formula | C36 H36 N2 O10 |
| SMILES | c1(c(cc(cc1C)C)C)N1C(=C(/C(=C/C=C2/C(=C(N(c3c(cc(cc3C)C)C)C2=O)C(=O)OC)C(=O)OC)C1=O)C(=O)OC)C(=O)OC |
| Title of publication | NMR analysis of a series of 1,2-bis(1-<i>R</i>-5-oxo-2,3-dihydro-1<i>H</i>-pyrrol-4-ylidene)ethanes and X-ray crystal structure analysis of the <i>R</i> = mesityl compound |
| Authors of publication | Liu, Qi; Song, Xiu-Qing; Yan, Hong |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 10 |
| Pages of publication | 965 - 970 |
| a | 8.4573 ± 0.0017 Å |
| b | 19.181 ± 0.004 Å |
| c | 10.936 ± 0.002 Å |
| α | 90° |
| β | 103.74 ± 0.03° |
| γ | 90° |
| Cell volume | 1723.3 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.092 |
| Residual factor for significantly intense reflections | 0.0677 |
| Weighted residual factors for significantly intense reflections | 0.1779 |
| Weighted residual factors for all reflections included in the refinement | 0.1977 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181866 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/96. |
2019675.cif 2019675.hkl |
| 180864 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/96. |
2019675.cif 2019675.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019675.cif 2019675.hkl |
| 126181 | 2014-11-03 | cif/ Updating files of 2019675 Original log message: Adding full bibliography for 2019675.cif. |
2019675.cif 2019675.hkl |
| 124383 | 2014-09-30 | cif/ hkl/ Adding structures of 2019675 via cif-deposit CGI script. |
2019675.cif 2019675.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.