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Information card for entry 7244959
Preview
| Coordinates | 7244959.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H24 N2 O4 |
|---|---|
| Calculated formula | C22 H24 N2 O4 |
| SMILES | C(=O)(C(C)c1ccc(cc1)/C=C1\CCCCC1=O)O.C(=O)(c1ccncc1)N |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275560 (current) | 2022-05-20 | cif/ Adding structures of 7244959 via cif-deposit CGI script. |
7244959.cif |
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Users of the data should acknowledge the original authors of the
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