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Information card for entry 1516247
Preview
| Coordinates | 1516247.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1alpha,6alpha-4,4,8,8-tetramethyl-2-oxobicyclo(4.2.0)octane- 7,7-dicarbonitrile |
|---|---|
| Chemical name | 1α,6α-4,4,8,8-tetramethyl-2-oxobicyclo[4.2.0]octane-7,7-dicarbonitrile |
| Formula | C14 H18 N2 O |
| Calculated formula | C14 H18 N2 O |
| SMILES | O=C1[C@H]2[C@@H](CC(C1)(C)C)C(C2(C)C)(C#N)C#N.O=C1[C@@H]2[C@H](CC(C1)(C)C)C(C2(C)C)(C#N)C#N |
| Title of publication | Photocycloaddition of cyclohex-2-enones to alkylidenemalononitriles (1,1-dicyanoalkenes). |
| Authors of publication | Lohmeyer, Britta; Margaretha, Paul |
| Journal of publication | Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology |
| Year of publication | 2005 |
| Journal volume | 4 |
| Journal issue | 8 |
| Pages of publication | 637 - 640 |
| a | 18.7448 ± 0.0014 Å |
| b | 6.7681 ± 0.0005 Å |
| c | 22.9068 ± 0.0017 Å |
| α | 90° |
| β | 111.483 ± 0.001° |
| γ | 90° |
| Cell volume | 2704.2 ± 0.3 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0669 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for significantly intense reflections | 0.1225 |
| Weighted residual factors for all reflections included in the refinement | 0.1317 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.97 |
| 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. |
1516247.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. |
1516247.cif |
| 114368 | 2014-05-23 | cif/ Adding structures of 1516246, 1516247 via cif-deposit CGI script. |
1516247.cif |
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