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Information card for entry 4109054
Preview
| Coordinates | 4109054.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | (E)-5-Benzoyloxymethylenecyclohex-3-ene-1,1-dicarboxylic Acid Dimethyl Ester |
|---|---|
| Formula | C18 H18 O6 |
| Calculated formula | C18 H18 O6 |
| SMILES | C1(CC=CC(=C\OC(=O)c2ccccc2)\C1)(C(=O)OC)C(=O)OC |
| Title of publication | Ruthenium-Catalyzed Carboxylative Cyclization of 1,6-Diynes |
| Authors of publication | Hahn Kim; Stephen D. Goble; Chulbom Lee |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 1030 - 1031 |
| a | 10.035 ± 0.0002 Å |
| b | 6.3816 ± 0.0001 Å |
| c | 13.8107 ± 0.0003 Å |
| α | 90° |
| β | 108.672 ± 0.001° |
| γ | 90° |
| Cell volume | 837.88 ± 0.03 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0546 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for all reflections | 0.1092 |
| Weighted residual factors for all reflections included in the refinement | 0.0983 |
| Goodness-of-fit parameter for all reflections | 1.09 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 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. |
4109054.cif |
| 178836 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/90. |
4109054.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109054.cif |
| 57805 | 2012-05-21 | cif/ Adding structures of 4109054 via cif-deposit CGI script. |
4109054.cif |
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Users of the data should acknowledge the original authors of the
structural data.