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Information card for entry 1516000
Preview
| Coordinates | 1516000.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H21 N O2 |
|---|---|
| Calculated formula | C20 H21 N O2 |
| SMILES | O1C(=O)N(/C=C(C(C)c2ccccc2)/c2ccccc2)[C@H](C1)C |
| Title of publication | Vibrational deactivation of singlet oxygen: does it play a role in stereoselectivity during photooxygenation? |
| Authors of publication | Solomon, Marissa; Sivaguru, J.; Jockusch, Steffen; Adam, Waldemar; Turro, Nicholas J. |
| Journal of publication | Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology |
| Year of publication | 2008 |
| Journal volume | 7 |
| Journal issue | 5 |
| Pages of publication | 531 - 533 |
| a | 12.219 ± 0.002 Å |
| b | 6.766 ± 0.001 Å |
| c | 20.899 ± 0.004 Å |
| α | 90° |
| β | 105.443 ± 0.002° |
| γ | 90° |
| Cell volume | 1665.4 ± 0.5 Å3 |
| Cell temperature | 243 ± 2 K |
| Ambient diffraction temperature | 243 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1108 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.0881 |
| Weighted residual factors for all reflections included in the refinement | 0.1034 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| 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. |
1516000.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. |
1516000.cif |
| 113200 | 2014-05-08 | cif/ Adding structures of 1516000 via cif-deposit CGI script. |
1516000.cif |
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Users of the data should acknowledge the original authors of the
structural data.