Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2312543
Preview
Coordinates | 2312543.cif |
---|---|
Structure factors | 2312543.hkl |
Original IUCr paper | HTML |
Common name | Etoricoxib–4-nitrobenzoic acid (1/1) |
---|---|
Chemical name | 5-Chloro-2-(6-methylpyridin-3-yl)-3-[4-(methylsulfonyl)phenyl]pyridine–4-nitrobenzoic acid (1/1) |
Formula | C25 H20 Cl N3 O6 S |
Calculated formula | C25 H20 Cl N3 O6 S |
Title of publication | Supramolecular interactions in cocrystals of benzoic acid derivatives with selective COX-2 inhibitor etoricoxib. |
Authors of publication | Ma, Yu Heng; Yang, Kang; Qian, Yan Ling; Hong, Wei Pu; Zhang, Kai Yue; Tao, Zhen Wei; Meng, Hui; Ma, Wen Jing |
Journal of publication | Acta crystallographica. Section C, Structural chemistry |
Year of publication | 2024 |
Journal volume | 80 |
Journal issue | 8 |
a | 7.489 ± 0.0015 Å |
b | 8.302 ± 0.0017 Å |
c | 21.384 ± 0.004 Å |
α | 93.03 ± 0.03° |
β | 91.61 ± 0.03° |
γ | 111.17 ± 0.03° |
Cell volume | 1236.5 ± 0.5 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0865 |
Residual factor for significantly intense reflections | 0.0577 |
Weighted residual factors for significantly intense reflections | 0.1381 |
Weighted residual factors for all reflections included in the refinement | 0.158 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
293325 (current) | 2024-07-09 | cif/ hkl/ Adding structures of 2312541, 2312542, 2312543 via cif-deposit CGI script. |
2312543.cif 2312543.hkl |
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.