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Powder X-ray diffraction of daclatasvir dihydrochloride Form N-2 (Daklinza®), C40H52N8O6Cl2

Published online by Cambridge University Press:  02 July 2021

Ryan L. Hodge ,
James A. Kaduk Open the ORCID record for James A. Kaduk [Opens in a new window] ,
Amy M. Gindhart  and
Thomas N. Blanton Open the ORCID record for Thomas N. Blanton [Opens in a new window]
Ryan L. Hodge
Affiliation:
North Central College, 131 S. Loomis St., Naperville, Illinois60540, USA
James A. Kaduk*
Affiliation:
North Central College, 131 S. Loomis St., Naperville, Illinois60540, USA
Amy M. Gindhart
Affiliation:
ICDD, 12 Campus Blvd., Newtown Square, Pennsylvania19073-3273, USA
Thomas N. Blanton
Affiliation:
ICDD, 12 Campus Blvd., Newtown Square, Pennsylvania19073-3273, USA
*
a)Author to whom correspondence should be addressed. Electronic mail: [email protected]
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Abstract

The crystal structure of daclatasvir dihydrochloride Form N-2 (Daklinza®) has been refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Daclatasvir dihydrochloride, Form N-2, crystallizes in space group P1 (#1) with a = 7.54808 (15), b = 9.5566 (5), c = 16.2641 (11) Å, α = 74.0642 (24), β = 84.0026 (13), γ = 70.6322 (5)°, V = 1064.150(11) Å3, and Z = 1. The hydrogen bonds were identified and quantified. Strong N–H⋯Cl hydrogen bonds link the cations and anions in chains along the a-axis. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).

Keywords

daclatasvir dihydrochlorideDaklinzaRietveld refinementdensity functional theory
Type
Data Report
Information
Powder Diffraction , Volume 36 , Issue 3 , September 2021 , pp. 208 - 211
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Copyright
Copyright © The Author(s), 2021. Published by Cambridge University Press on behalf of International Centre for Diffraction Data

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