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Information card for entry 2236941
Preview
| Coordinates | 2236941.cif |
|---|---|
| Structure factors | 2236941.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (3a<i>RS</i>,7a<i>SR</i>)-7a-Methoxy-2-oxo-2,3,3a,4,5,6,7,7a-octahydro- 1-benzofuran-4,4-dicarbonitrile |
|---|---|
| Formula | C11 H12 N2 O3 |
| Calculated formula | C11 H12 N2 O3 |
| SMILES | O1C(=O)C[C@@H]2C(CCC[C@]12OC)(C#N)C#N.O1C(=O)C[C@H]2C(CCC[C@@]12OC)(C#N)C#N |
| Title of publication | (3a<i>RS</i>,7a<i>SR</i>)-7a-Methoxy-2-oxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4,4-dicarbonitrile |
| Authors of publication | González, María; Martínez, Andrea; Rivadulla, Marcos L.; Covelo, Berta |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3496 |
| a | 11.816 ± 0.003 Å |
| b | 7.228 ± 0.002 Å |
| c | 13.017 ± 0.004 Å |
| α | 90° |
| β | 104.25 ± 0.005° |
| γ | 90° |
| Cell volume | 1077.5 ± 0.5 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0809 |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for significantly intense reflections | 0.1174 |
| Weighted residual factors for all reflections included in the refinement | 0.1426 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2236941.cif 2236941.hkl |
| 181291 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/69. |
2236941.cif 2236941.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236941.cif 2236941.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236941.cif 2236941.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236941.cif 2236941.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236941.cif 2236941.hkl |
| 71204 | 2013-01-18 | cif/ Adding structures of 2236941 via cif-deposit CGI script. |
2236941.cif |
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Users of the data should acknowledge the original authors of the
structural data.