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Information card for entry 4033591
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4033591.cif |
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Original paper (by DOI) | HTML |
Formula | C16 H11 F3 N2 O |
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Calculated formula | C16 H11 F3 N2 O |
SMILES | c1(c2ccccc2nc(c2ccccc2)n1)OCC(F)(F)F |
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 | 11.796 ± 0.002 Å |
b | 7.326 ± 0.0015 Å |
c | 31.816 ± 0.006 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2749.5 ± 0.9 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0623 |
Residual factor for significantly intense reflections | 0.0462 |
Weighted residual factors for significantly intense reflections | 0.1282 |
Weighted residual factors for all reflections included in the refinement | 0.136 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
Diffraction radiation wavelength | 0.7 Å |
Diffraction radiation type | synchrotron |
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/4033591.html
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Users of the data should acknowledge the original authors of the
structural data.