Information card for entry 7244959
| Formula |
C22 H24 N2 O4 |
| Calculated formula |
C22 H24 N2 O4 |
| Title of publication |
A study to discover novel pharmaceutical cocrystals of pelubiprofen with a machine learning approach compared |
| Authors of publication |
Kim, Paul; Lee, In-Seo; Kim, Ji-Yoon; Mswahili, Medard E.; Jeong, Young-Seob; Yoon, Woo-Jin; Yun, Ho-Seop; Lee, Min-Jeong; Choi, Guang J. |
| Journal of publication |
CrystEngComm |
| Year of publication |
2022 |
| a |
18.2765 ± 0.0012 Å |
| b |
6.1664 ± 0.0003 Å |
| c |
35.009 ± 0.002 Å |
| α |
90° |
| β |
90.6002 ± 0.0019° |
| γ |
90° |
| Cell volume |
3945.3 ± 0.4 Å3 |
| Cell temperature |
290 ± 1 K |
| Ambient diffraction temperature |
290 ± 1 K |
| Number of distinct elements |
4 |
| 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 |
0.1105 |
| Residual factor for significantly intense reflections |
0.0489 |
| Weighted residual factors for significantly intense reflections |
0.1314 |
| Weighted residual factors for all reflections included in the refinement |
0.1792 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.133 |
| Diffraction radiation wavelength |
0.7107 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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The link is:
https://www.crystallography.net/7244959.html
