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Information card for entry 4034613
Preview
Coordinates | 4034613.cif |
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Original paper (by DOI) | HTML |
Formula | C20 H19 F3 N2 O |
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Calculated formula | C20 H19 F3 N2 O |
SMILES | FC(F)(F)Cn1c(nc2c(c1=O)cccc2)c1ccc(cc1)C(C)(C)C |
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 | 12.18 ± 0.002 Å |
b | 13.002 ± 0.003 Å |
c | 23.231 ± 0.005 Å |
α | 90° |
β | 102.88 ± 0.03° |
γ | 90° |
Cell volume | 3586.4 ± 1.3 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0684 |
Residual factor for significantly intense reflections | 0.0516 |
Weighted residual factors for significantly intense reflections | 0.1216 |
Weighted residual factors for all reflections included in the refinement | 0.1303 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4034613.html
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