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Information card for entry 1515735
Preview
| Coordinates | 1515735.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H20 N2 O |
|---|---|
| Calculated formula | C21 H20 N2 O |
| SMILES | O=C([C@@](C#N)(c1ccccc1)CC)[C@](CC)(c1ccccc1)C#N.O=C([C@](C#N)(c1ccccc1)CC)[C@@](CC)(c1ccccc1)C#N |
| Title of publication | The synthesis and stereospecific solid-state photodecarbonylation of hexasubstituted meso- and d,l-ketones. |
| Authors of publication | Shiraki, Saori; Natarajan, Arunkumar; Garcia-Garibay, Miguel A |
| Journal of publication | Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology |
| Year of publication | 2011 |
| Journal volume | 10 |
| Journal issue | 9 |
| Pages of publication | 1480 - 1487 |
| a | 7.3178 ± 0.0014 Å |
| b | 14.158 ± 0.003 Å |
| c | 17.191 ± 0.003 Å |
| α | 90° |
| β | 96.227 ± 0.002° |
| γ | 90° |
| Cell volume | 1770.6 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0482 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.0951 |
| Weighted residual factors for all reflections included in the refinement | 0.1013 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| 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. |
1515735.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. |
1515735.cif |
| 111991 | 2014-04-28 | cif/ Adding structures of 1515734, 1515735 via cif-deposit CGI script. |
1515735.cif |
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Users of the data should acknowledge the original authors of the
structural data.