Crystal structure of baricitinib, C16H17N7O2S

Yewon Lee; Yulong Wang; Peter G. Khalifah; Peter W. Stephens; James A. Kaduk; Stacy Gates-Rector; Amy M. Gindhart; Thomas N. Blanton

doi:10.1017/S088571562200015X

Crystal structure of baricitinib, C₁₆H₁₇N₇O₂S

Yewon Lee
, Yulong Wang
, Peter G. Khalifah
, Peter W. Stephens
, James A. Kaduk
, Stacy Gates-Rector
, Amy M. Gindhart
, Thomas N. Blanton

Chemistry

Stony Brook University
Illinois Institute of Technology
North Central College
ICDD

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

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®).

Original language	English
Pages (from-to)	150-156
Number of pages	7
Journal	Powder Diffraction
Volume	37
Issue number	3
DOIs	https://doi.org/10.1017/S088571562200015X
State	Published - Sep 29 2022

Keywords

Key words baricitinib
Olumiant
Rietveld refinement
density functional theory
powder diffraction

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10.1017/S088571562200015X

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title = "Crystal structure of baricitinib, C16H17N7O2S",

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) {\AA}, β = 91.9280(4)°, V = 3548.05(5) {\AA}3, 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{\texttrademark} (PDF{\textregistered}).",

keywords = "Key words baricitinib, Olumiant, Rietveld refinement, density functional theory, powder diffraction",

author = "Yewon Lee and Yulong Wang and Khalifah, \{Peter G.\} and Stephens, \{Peter W.\} and Kaduk, \{James A.\} and Stacy Gates-Rector and Gindhart, \{Amy M.\} and Blanton, \{Thomas N.\}",

note = "Publisher Copyright: Copyright {\textcopyright} The Author(s), 2022. Published by Cambridge University Press on behalf of International Centre for Diffraction Data.",

year = "2022",

month = sep,

day = "29",

doi = "10.1017/S088571562200015X",

language = "English",

volume = "37",

pages = "150--156",

journal = "Powder Diffraction",

issn = "0885-7156",

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TY - JOUR

T1 - Crystal structure of baricitinib, C16H17N7O2S

AU - Lee, Yewon

AU - Wang, Yulong

AU - Khalifah, Peter G.

AU - Stephens, Peter W.

AU - Kaduk, James A.

AU - Gates-Rector, Stacy

AU - Gindhart, Amy M.

AU - Blanton, Thomas N.

PY - 2022/9/29

Y1 - 2022/9/29

N2 - 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®).

AB - 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®).

KW - Key words baricitinib

KW - Olumiant

KW - Rietveld refinement

KW - density functional theory

KW - powder diffraction

UR - https://www.scopus.com/pages/publications/85140066015

U2 - 10.1017/S088571562200015X

DO - 10.1017/S088571562200015X

M3 - Article

AN - SCOPUS:85140066015

SN - 0885-7156

VL - 37

SP - 150

EP - 156

JO - Powder Diffraction

JF - Powder Diffraction

IS - 3

ER -

Crystal structure of baricitinib, C₁₆H₁₇N₇O₂S

Abstract

Keywords

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