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Crystal structure of rilpivirine hydrochloride, N6H19C22Cl

Published online by Cambridge University Press:  20 May 2024

Petr Buikin ,
Alexander Korlyukov ,
Elizaveta Kulikova ,
Roman Novikov  and
Anna Vologzhanina Open the ORCID record for Anna Vologzhanina [Opens in a new window]
Petr Buikin
Affiliation:
A. N. Nesmeyanov Institute of Organoelement Compounds RAS, Vavilova Str. 28, Moscow 119334, Russia Institute of General and Inorganic Chemistry RAS, Leninsky Prosp. 31, Moscow 119991, Russia
Alexander Korlyukov
Affiliation:
A. N. Nesmeyanov Institute of Organoelement Compounds RAS, Vavilova Str. 28, Moscow 119334, Russia
Elizaveta Kulikova
Affiliation:
Kurchatov Institute, National Research Center, Pl. Akad. Kurchatova 1, Moscow123182, Russia
Roman Novikov
Affiliation:
N. D. Zelinsky Institute of Organic Chemistry, RAS, Leninsky Prosp. 47, Moscow 119991, Russia
Anna Vologzhanina*
Affiliation:
A. N. Nesmeyanov Institute of Organoelement Compounds RAS, Vavilova Str. 28, Moscow 119334, Russia
*
a)Author to whom correspondence should be addressed. Electronic mail: vologzhanina@mail.ru
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Abstract

A monoclinic C form of rilpivirine hydrochloride, (N6H19C22)Cl, has been obtained and characterized using solid-state 15N, 13C, and 35Cl NMR spectroscopy and multitemperature synchrotron X-ray powder diffraction. The title compound crystallizes in the monoclinic system (space group C2/c, #15) at both room (295.0(2) K) and low (100.0(2) K) temperatures. At room temperature, the following parameters are a = 19.43051(3), b = 13.09431(14), c = 17.10254(18) Å, β = 109.3937(7), V = 4104.48(9) Å3, and Z = 8. The folded molecular conformation of the cation is similar with that of free base rilpivirine with the exception of cyanovinyl group disposition. The anion links cations to infinite chains parallel to the crystallographic c axis using N–H⋯Cl bonds where both amino groups and the protonated pyrimidine ring take part in the H-bonding. The powder patterns have been submitted to the ICDD for inclusion in the Powder Diffraction File™ (PDF®).

Keywords

multitemperature studypowder diffractionRietveld refinementrilpivirine
Type
New Diffraction Data
Information
Powder Diffraction , First View , pp. 1 - 8
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Copyright
Copyright © The Author(s), 2024. Published by Cambridge University Press on behalf of International Centre for Diffraction Data

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