Crystallography Open Database

Information card for entry 2023211

2023210 << 2023211 >> 2023212

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Structure parameters

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
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 F_obs	Yes

Version history

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