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Information card for entry 2242344
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| Coordinates | 2242344.cif |
|---|---|
| Structure factors | 2242344.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | rivaroxaban |
|---|---|
| Chemical name | (<i>S</i>)-5-Chloro-<i>N</i>-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]oxazolidin-5-yl}methyl)thiophene-2-carboxamide |
| Formula | C19 H18 Cl N3 O5 S |
| Calculated formula | C19 H18 Cl N3 O5 S |
| SMILES | c1(ccc(C(=O)NC[C@H]2CN(C(=O)O2)c2ccc(cc2)N2CCOCC2=O)s1)Cl |
| Title of publication | Crystal structure of (<i>S</i>)-5-chloro-<i>N</i>-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]oxazolidin-5-yl}methyl)thiophene-2-carboxamide |
| Authors of publication | Shen, Jie; Tang, Gu-Ping; Hu, Xiu-Rong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 1 |
| Pages of publication | 51 - 54 |
| a | 9.0184 ± 0.0006 Å |
| b | 10.998 ± 0.0008 Å |
| c | 11.2386 ± 0.0008 Å |
| α | 63.426 ± 0.002° |
| β | 74.414 ± 0.003° |
| γ | 78.144 ± 0.002° |
| Cell volume | 955.56 ± 0.12 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0936 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.1034 |
| Weighted residual factors for all reflections included in the refinement | 0.1489 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242344.cif 2242344.hkl |
| 205724 | 2018-01-26 | cif/ hkl/ Adding structures of 2242344 via cif-deposit CGI script. |
2242344.cif 2242344.hkl |
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Users of the data should acknowledge the original authors of the
structural data.