Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1516001
Preview
| Coordinates | 1516001.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (Z)-1,2,4,6-tetramethyl-8,8-diphenyl-7-oxa-2,4-diaza-bicyclo (4.2.0)octane-3,5-dione |
|---|---|
| Formula | C21 H22 N2 O3 |
| Calculated formula | C21 H22 N2 O3 |
| SMILES | O=C1N(C)C(=O)[C@@]2([C@@](N1C)(C)C(O2)(c1ccccc1)c1ccccc1)C.O=C1N(C)C(=O)[C@]2([C@](N1C)(C)C(O2)(c1ccccc1)c1ccccc1)C |
| Title of publication | Substituent effects on the regioselectivity of the Paternò-Büchi reaction of 5- or/and 6-methyl substituted uracils with 4,4'-disubstituted benzophenones. |
| Authors of publication | Kong, Feng-Feng; Zhai, Bao-Chang; Song, Qin-Hua |
| 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 | 11 |
| Pages of publication | 1332 - 1336 |
| a | 16.102 ± 0.002 Å |
| b | 10.7697 ± 0.001 Å |
| c | 10.9403 ± 0.0012 Å |
| α | 90° |
| β | 101.787 ± 0.002° |
| γ | 90° |
| Cell volume | 1857.2 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.2085 |
| Residual factor for significantly intense reflections | 0.0948 |
| Weighted residual factors for significantly intense reflections | 0.2317 |
| Weighted residual factors for all reflections included in the refinement | 0.331 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1516001.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. |
1516001.cif |
| 113201 | 2014-05-08 | cif/ Adding structures of 1516001, 1516002 via cif-deposit CGI script. |
1516001.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.