Hostname: page-component-78c5997874-s2hrs Total loading time: 0 Render date: 2024-11-05T22:28:25.143Z Has data issue: false hasContentIssue false

Powder X-ray diffraction of escitalopram oxalate oxalic acid hydrate, (C20H21FN2O)2(C2O4)(H2C2O4)(H2O)0.16

Published online by Cambridge University Press:  19 January 2021

James A. Kaduk*
Affiliation:
Illinois Institute of Technology, 3101 S. Dearborn St., Chicago, Illinois60616, USA 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]

Abstract

Commercial escitalopram oxalate crystallizes as a hydrated adduct with oxalic acid, in the space group P21 with a = 8.029897(21), b = 25.09397(6), c = 11.138930(31) Å, β = 106.7759(2)°, V = 2148.992(7) Å3, and Z = 4. The agreement of the Rietveld and previous single-crystal structures is excellent; the root-mean-square Cartesian displacements of the non-H atoms of the two independent cations are 0.076 and 0.067 Å, respectively. The water molecule refined to a slightly different position and occupancy. The pattern is included in the Powder Diffraction File™ (PDF®) as entry 00-064-1507.

Type
Data Report
Copyright
Copyright © The Author(s), 2021. Published by Cambridge University Press on behalf of International Centre for Diffraction Data

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

de Diego, H. L., Bond, A. D., and Dancer, R. J. (2011). “Formation of solid solutions between racemic and enantiomeric citolopram oxalate,” Chirality 23, 408416.CrossRefGoogle Scholar
Gates-Rector, S. D. and Blanton, T. N. (2019). “The Powder Diffraction File: a quality materials characterization database,” Powder Diffr. 34, 352360.CrossRefGoogle Scholar
Groom, C. R., Bruno, I. J., Lightfoot, M. P., and Ward, S. C. (2016). “The Cambridge Structural Database,” Acta Crystallogr. Sect. B: Struct. Sci., Cryst. Eng. Mater. 72, 171179.CrossRefGoogle ScholarPubMed