Crystal structure of norgestimate, C23H31NO3

Journal Article · Wed Sep 28 00:00:00 EDT 2016 · Powder Diffraction

DOI:https://doi.org/10.1017/S088571561600052X· OSTI ID:1347007

Kaduk, James A.; Gindhart, Amy M.; Blanton, Thomas N. ^[1]

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1. IIT

The crystal structure of norgestimate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Norgestimate crystallizes in space groupP2₁2₁2₁(#19) witha= 11.523 67(9),b= 16.130 72(20),c= 22.247 93(20) Å,V= 4135.56(7) ų, andZ= 8. There are two independent molecules in the asymmetric unit, with opposite conformations of the acetate groups. Molecule 2 is 7.3 kcal mole^-1lower in energy than molecule 1, and is in the minimum energy conformation. The hydroxyimine groups form O–H∙∙∙O hydrogen bonds to the acetate carbonyl groups, resulting in two separate C(15) chains along theb-axis. The powder pattern is included in the Powder Diffraction File^™as entry 00-064-1503.

• Research Organization: Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• OSTI ID: 1347007
• Journal Information: Powder Diffraction, Vol. 31, Issue 04; ISSN 0885-7156
• Publisher: Cambridge University Press
• Country of Publication: United States
• Language: ENGLISH

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY