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Information card for entry 2023211
Preview
Coordinates | 2023211.cif |
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Structure factors | 2023211.hkl |
Original IUCr paper | HTML |
Chemical name | 4-{1-[(1<i>R</i>)-2-Cyano-1-cyclopentylethyl]-1<i>H</i>-pyrazol-4-yl}-7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidin-3-ium dihydrogen phosphate |
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Formula | C17 H21 N6 O4 P |
Calculated formula | C17 H21 N6 O4 P |
Title of publication | Comparison of the crystal structures of the JAK1/2 inhibitor ruxolitinib and its hydrate and phosphate |
Authors of publication | Peng, Ziyu; Ye, Long |
Journal of publication | Acta Crystallographica Section C Structural Chemistry |
Year of publication | 2024 |
Journal volume | 80 |
Journal issue | 8 |
a | 7.1398 ± 0.0004 Å |
b | 12.0894 ± 0.0006 Å |
c | 43.818 ± 0.002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3782.2 ± 0.3 Å3 |
Cell temperature | 296 K |
Ambient diffraction temperature | 296 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0541 |
Residual factor for significantly intense reflections | 0.0418 |
Weighted residual factors for significantly intense reflections | 0.1074 |
Weighted residual factors for all reflections included in the refinement | 0.113 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
Diffraction radiation wavelength | 1.34139 Å |
Diffraction radiation type | GaKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
293536 (current) | 2024-07-25 | cif/ hkl/ Adding structures of 2023209, 2023210, 2023211 via cif-deposit CGI script. |
2023211.cif 2023211.hkl |
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Users of the data should acknowledge the original authors of the
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