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Information card for entry 1518075
Preview
| Coordinates | 1518075.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H14 O4 |
|---|---|
| Calculated formula | C19 H14 O4 |
| SMILES | c1(=O)c2ccccc2cc(c2ccccc2/C=C/C(=O)OC)o1 |
| Title of publication | Changing reaction pathways of the dimerization of 2-formylcinnamates by N-heterocyclic carbene/lewis Acid cooperative catalysis: an unusual cleavage of the carbon-carbon bond. |
| Authors of publication | Dang, Hai-Yan; Wang, Zi-Tian; Cheng, Ying |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 21 |
| Pages of publication | 5520 - 5523 |
| a | 7.334 ± 0.005 Å |
| b | 11.646 ± 0.011 Å |
| c | 17.387 ± 0.011 Å |
| α | 87.438 ± 0.012° |
| β | 82.139 ± 0.012° |
| γ | 81.481 ± 0.012° |
| Cell volume | 1454.4 ± 1.9 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1375 |
| Residual factor for significantly intense reflections | 0.0981 |
| Weighted residual factors for significantly intense reflections | 0.2533 |
| Weighted residual factors for all reflections included in the refinement | 0.2807 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.988 |
| 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. |
1518075.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. |
1518075.cif |
| 127261 | 2014-11-12 | cif/ Updating files of 1518073, 1518074, 1518075 Original log message: Adding full bibliography for 1518073--1518075.cif. |
1518075.cif |
| 125647 | 2014-10-21 | cif/ Adding structures of 1518075 via cif-deposit CGI script. |
1518075.cif |
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