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Information card for entry 2108471
Preview
Coordinates | 2108471.cif |
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Structure factors | 2108471.hkl |
Original paper (by DOI) | HTML |
Formula | C22 H24 N2 O7 S |
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Calculated formula | C22 H24 N2 O7 S |
SMILES | S(=O)(=O)(C[C@@H](N1C(=O)c2c(NC(=O)C)cccc2C1=O)c1ccc(OC)c(OCC)c1)C |
Title of publication | Understanding the formation of apremilast cocrystals |
Authors of publication | Dudek, Marta K.; Wielgus, Ewelina; Paluch, Piotr; Ĺšniechowska, Justyna; Kostrzewa, Maciej; Day, Graeme M.; Bujacz, Grzegorz D.; Potrzebowski, Marek J. |
Journal of publication | Acta Crystallographica Section B |
Year of publication | 2019 |
Journal volume | 75 |
Journal issue | 5 |
a | 8.71353 ± 0.00013 Å |
b | 29.496 ± 0.0006 Å |
c | 17.6717 ± 0.0002 Å |
α | 90° |
β | 97.937 ± 0.0014° |
γ | 90° |
Cell volume | 4498.37 ± 0.13 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0554 |
Residual factor for significantly intense reflections | 0.0448 |
Weighted residual factors for significantly intense reflections | 0.1097 |
Weighted residual factors for all reflections included in the refinement | 0.1187 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
218152 (current) | 2019-09-11 | cif/ hkl/ Adding structures of 2108471, 2108472, 2108473, 2108474, 2108475 via cif-deposit CGI script. |
2108471.cif 2108471.hkl |
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Users of the data should acknowledge the original authors of the
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