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Information card for entry 1516246
Preview
| Coordinates | 1516246.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | exo-3,5,5-trimethyl-1-(2,2-trimethylpropanoyl)-7-oxo- 3,3a,4,5,6,7-hexahydro-2H-indene-2,2-dicarbonitrile |
|---|---|
| Chemical name | exo-3,5,5-trimethyl-1-(2,2-trimethylpropanoyl)-7-oxo-3,3a,4,5,6,7- hexahydro-2H-indene-2,2-dicarbonitrile |
| Formula | C19 H24 N2 O2 |
| Calculated formula | C19 H24 N2 O2 |
| SMILES | O=C1CC(C[C@H]2C1=C(C([C@@H]2C)(C#N)C#N)C(=O)C(C)(C)C)(C)C.O=C1CC(C[C@@H]2C1=C(C([C@H]2C)(C#N)C#N)C(=O)C(C)(C)C)(C)C |
| 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 | 17.287 ± 0.007 Å |
| b | 12.249 ± 0.007 Å |
| c | 17.804 ± 0.01 Å |
| α | 90° |
| β | 103.09 ± 0.04° |
| γ | 90° |
| Cell volume | 3672 ± 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1081 |
| Residual factor for significantly intense reflections | 0.0575 |
| Weighted residual factors for significantly intense reflections | 0.1329 |
| Weighted residual factors for all reflections included in the refinement | 0.1542 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| 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. |
1516246.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. |
1516246.cif |
| 114368 | 2014-05-23 | cif/ Adding structures of 1516246, 1516247 via cif-deposit CGI script. |
1516246.cif |
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