Crystallography Open Database

Information card for entry 1559125

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Structure parameters

Formula	C11 H18 N5 O4 P
Calculated formula	C11 H18 N5 O4 P
SMILES	P(=O)(O)(O)[O-].n1c(N(C)C2CC([NH3+])C2)c2c(nc1)[nH]cc2
Title of publication	Development of a Nitrene-Type Rearrangement for the Commercial Route of the JAK1 Inhibitor Abrocitinib
Authors of publication	Connor, Christina G.; DeForest, Jacob C.; Dietrich, Phil; Do, Nga M.; Doyle, Kevin M.; Eisenbeis, Shane; Greenberg, Elizabeth; Griffin, Sarah H.; Jones, Brian P.; Jones, Kris N.; Karmilowicz, Michael; Kumar, Rajesh; Lewis, Chad A.; McInturff, Emma L.; McWilliams, J. Christopher; Mehta, Ruchi; Nguyen, Bao D.; Rane, Anil M.; Samas, Brian; Sitter, Barbara J.; Ward, Howard W.; Webster, Mark E.
Journal of publication	Organic Process Research & Development
Year of publication	2020
a	6.5143 ± 0.0007 Å
b	26.599 ± 0.003 Å
c	7.9568 ± 0.0008 Å
α	90°
β	101.771 ± 0.008°
γ	90°
Cell volume	1349.7 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0791
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.0835
Weighted residual factors for all reflections included in the refinement	0.0866
Goodness-of-fit parameter for all reflections included in the refinement	1.721
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1559125.cif
256565	2020-09-20	cif/ Adding structures of 1559125 via cif-deposit CGI script.	1559125.cif