Crystal structure of vismodegib, C₁₉H₁₄Cl₂N₂O₃S

Journal Article · Tue Nov 08 04:00:00 EST 2022 · Powder Diffraction

DOI:https://doi.org/10.1017/s0885715622000446· OSTI ID:2423352

Kaduk, James A. ^[1]; Gates-Rector, Stacy ^[2]; Blanton, Thomas N. ^[2]

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1. Illinois Institute of Technology, Chicago, IL (United States); North Central College, Naperville, IL (United States)
2. ICDD, Newtown Square, PA (United States)

The crystal structure of vismodegib has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Vismodegib crystallizes in space group P2₁/a (#14) with a = 16.92070(20), b = 10.20235(4), c = 12.16161(10) Å, β = 108.6802(3)°, V = 1988.873(9) ų, and Z = 4. The crystal structure consists of corrugated layers of molecules parallel to the bc-plane. There is only one classical hydrogen bond in the structure, between the amide nitrogen atom and the N atom of the pyridine ring. Pairs of these hydrogen bonds link the molecules into dimers, with a graph set R2,2(14) > a > a. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

• Research Organization: Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Grant/Contract Number: AC02-06CH11357
• OSTI ID: 2423352
• Journal Information: Powder Diffraction, Journal Name: Powder Diffraction Journal Issue: 1 Vol. 38; ISSN 0885-7156
• Publisher: Cambridge University Press
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Erivedge
Rietveld refinement
crystal structure
density functional theory
materials science
vismodegib