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Information card for entry 1516002
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| Coordinates | 1516002.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (Z)-1,2,4,6-tetramethyl-7,7-diphenyl-8-oxa-2,4-diaza-bicyclo (4.2.0)octane-3,5-dione |
|---|---|
| Formula | C21 H22 N2 O3 |
| Calculated formula | C21 H22 N2 O3 |
| SMILES | N1(C(=O)[C@]2(C(O[C@]2(N(C1=O)C)C)(c1ccccc1)c1ccccc1)C)C.N1(C(=O)[C@@]2(C(O[C@@]2(N(C1=O)C)C)(c1ccccc1)c1ccccc1)C)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 | 7.7039 ± 0.0008 Å |
| b | 9.868 ± 0.0012 Å |
| c | 12.6926 ± 0.0018 Å |
| α | 105.832 ± 0.003° |
| β | 93.959 ± 0.002° |
| γ | 96.639 ± 0.002° |
| Cell volume | 917 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0698 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.0959 |
| Weighted residual factors for all reflections included in the refinement | 0.1153 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1516002.cif |
| 113201 | 2014-05-08 | cif/ Adding structures of 1516001, 1516002 via cif-deposit CGI script. |
1516002.cif |
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Users of the data should acknowledge the original authors of the
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