Information card for entry 4034614
| Formula |
C17 H13 F3 N2 O |
| Calculated formula |
C17 H13 F3 N2 O |
| SMILES |
c1(=O)c2ccccc2nc(c2c(cc(cc2)C)CC(F)(F)F)[nH]1 |
| Title of publication |
Chemoselective Trifluoroethylation Reactions of Quinazolinones and Identification of Photostability. |
| Authors of publication |
Maiti, Saikat; Kim, Jaeshin; Park, Jae-Heon; Nam, Dongsik; Lee, Jae Bin; Kim, Ye-Jin; Kee, Jung-Min; Seo, Jeong Kon; Myung, Kyungjae; Rohde, Jan-Uwe; Choe, Wonyoung; Kwon, Oh-Hoon; Hong, Sung You |
| Journal of publication |
The Journal of organic chemistry |
| Year of publication |
2019 |
| Journal volume |
84 |
| Journal issue |
11 |
| Pages of publication |
6737 - 6751 |
| a |
8.9628 ± 0.0018 Å |
| b |
9.4248 ± 0.0019 Å |
| c |
9.828 ± 0.002 Å |
| α |
72.59 ± 0.03° |
| β |
76.23 ± 0.03° |
| γ |
66.65 ± 0.03° |
| Cell volume |
720.5 ± 0.3 Å3 |
| Cell temperature |
173 ± 2 K |
| Ambient diffraction temperature |
173 ± 2 K |
| Number of distinct elements |
5 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.0945 |
| Residual factor for significantly intense reflections |
0.0601 |
| Weighted residual factors for significantly intense reflections |
0.132 |
| Weighted residual factors for all reflections included in the refinement |
0.1501 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.027 |
| Diffraction radiation wavelength |
0.71075 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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https://www.crystallography.net/4034614.html
