Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4034614
Preview
| Coordinates | 4034614.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4034614.cif |
| 223092 | 2019-11-04 | cif/ Adding structures of 4034614 via cif-deposit CGI script. |
4034614.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.