Crystal structure of alectinib hydrochloride Type I, C30H35N4O2Cl

The crystal structure of alectinib hydrochloride has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Alectinib hydrochloride crystallizes in space group P21/n (#14) with the following parameters: a = 12.67477(7), b = 1...

Full description

Saved in:
Bibliographic Details
Published in:Powder diffraction 2024-09, Vol.39 (3), p.170-175
Main Authors: Kaduk, James A., Rost, Megan M., Dosen, Anja, Blanton, Thomas N.
Format: Article
Language:English
Subjects:
Bonding strength
Chemical bonds
Crystal structure
Density functional theory
Diffraction patterns
Digitization
Geometry
Hydrogen bonds
Molecular structure
New Diffraction Data
Optimization
Radiation
Stacks
Standard scores
Synchrotron radiation
X ray powder diffraction
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The crystal structure of alectinib hydrochloride has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Alectinib hydrochloride crystallizes in space group P21/n (#14) with the following parameters: a = 12.67477(7), b = 10.44076(5), c = 20.38501(12) Å, β = 93.1438(7)°, V = 2693.574(18) Å3, and Z = 4 at 295 K. The crystal structure consists of stacks of molecules along the b-axis, and the stacks contain chains of strong N–H⋯Cl hydrogen bonds. One density functional theory calculation moved a proton from an N atom to the Cl, but another calculation yielded a more chemically reasonable result. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®)
ISSN:0885-7156
1945-7413
DOI:10.1017/S0885715624000204