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Information card for entry 4028940
Preview
| Coordinates | 4028940.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H9 Cl N2 O3 |
|---|---|
| Calculated formula | C15 H9 Cl N2 O3 |
| SMILES | [C@H]1(c2ccc(cc2)Cl)OC([C@H](c2ccco2)O1)(C#N)C#N.[C@@H]1(c2ccc(cc2)Cl)OC([C@@H](c2ccco2)O1)(C#N)C#N |
| Title of publication | A Combined Experimental and Theoretical Study of the Polar [3 + 2] Cycloaddition of Electrophilically Activated Carbonyl Ylides with Aldehydes and Imines |
| Authors of publication | Bentabed-Ababsa, Ghenia; Derdour, Aicha; Roisnel, Thierry; Sáez, Jose A.; Pérez, Patricia; Chamorro, Eduardo; Domingo, Luis R.; Mongin, Florence |
| Journal of publication | The Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Journal issue | 5 |
| Pages of publication | 2120 - 2133 |
| a | 5.8491 ± 0.0003 Å |
| b | 27.7737 ± 0.0012 Å |
| c | 8.361 ± 0.0004 Å |
| α | 90° |
| β | 95.084 ± 0.002° |
| γ | 90° |
| Cell volume | 1352.91 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0423 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.0955 |
| Weighted residual factors for all reflections included in the refinement | 0.0985 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4028940.cif |
| 178468 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/89. |
4028940.cif |
| 99142 | 2014-01-30 | cif/ Adding structures of 4028934, 4028935, 4028936, 4028937, 4028938, 4028939, 4028940, 4028941, 4028942, 4028943, 4028944, 4028945, 4028946 via cif-deposit CGI script. |
4028940.cif |
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Users of the data should acknowledge the original authors of the
structural data.