Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4028941
Preview
| Coordinates | 4028941.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H12 N2 O3 S |
|---|---|
| Calculated formula | C16 H12 N2 O3 S |
| SMILES | [C@@H]1(c2ccc(cc2)OC)OC([C@H](c2cccs2)O1)(C#N)C#N.[C@H]1(c2ccc(cc2)OC)OC([C@@H](c2cccs2)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 | 8.7692 ± 0.0005 Å |
| b | 10.0582 ± 0.0006 Å |
| c | 10.4679 ± 0.0006 Å |
| α | 115.933 ± 0.002° |
| β | 92.721 ± 0.003° |
| γ | 112.118 ± 0.002° |
| Cell volume | 743.87 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0343 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for significantly intense reflections | 0.081 |
| Weighted residual factors for all reflections included in the refinement | 0.0828 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| 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. |
4028941.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. |
4028941.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. |
4028941.cif |
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.