Crystal structure of baricitinib, C16H17N7O2S
Powder Diffraction
; 37(3):150-156, 2022.
Article
in English
| ProQuest Central | ID: covidwho-2050218
ABSTRACT
The crystal structure of baricitinib has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Baricitinib crystallizes in space group I2/a (#15) with a = 11.81128(11), b = 7.06724(6), c = 42.5293(3) Å, β = 91.9280(4)°, V = 3548.05(5) Å3, and Z = 8. The crystal structure is characterized by hydrogen-bonded double layers parallel to the ab-planes. The dimers form a graph set R2,2(8). The sulfone ends of the molecules reside in the interlayer regions. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).
Engineering; baricitinib; Olumiant; powder diffraction; Rietveld refinement; density functional theory; Crystal structure; X ray powder diffraction; Mechanical properties; Software; Interlayers; Severe acute respiratory syndrome coronavirus 2; Pharmaceuticals; Diffraction patterns; Hydrogen bonding; Synchrotrons; Annealing; Synchrotron radiation; United States--US
Full text:
Available
Collection:
Databases of international organizations
Database:
ProQuest Central
Language:
English
Journal:
Powder Diffraction
Year:
2022
Document Type:
Article
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