All reflection intensities were measured at 110(2) K using a
SuperNova diffractometer (equipped with Atlas detector) with Cu Kα radiation (λ = 1.54178 Å) under the program
CrysAlisPro (Version 1.171.36.32 Agilent Technologies, 2013). The same program was used to refine the cell dimensions and for data reduction. The structure was solved with computer programs
CrysAlis PRO, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171.NET) (compiled Aug 2, 2013, 16:46:58),
SHELXS2014/7,
SHELXL2014/7, and
SHELXTL v6.10 [25 (
link)].
Analytical numeric absorption correction using a multifaceted crystal model was applied using
CrysAlisPro. The temperature of the data collection was controlled using the system
Cryojet (manufactured by Oxford Instruments). The H atoms were placed at calculated positions using the instructions AFIX 13, AFIX 23, AFIX 43, AFIX 137 or AFIX 147 with isotropic displacement parameters having values 1.2 or 1.5
Ueq of the attached C or O atoms.
The structural coordinates of the X-ray crystal structure of vamorolone have been deposited in the Cambridge Crystallographic Data Centre, deposition number CCDC 1557034.
Hoffman E.P., Riddle V., Siegler M.A., Dickerson D., Backonja M., Kramer W.G., Nagaraju K., Gordish-Dressman H., Damsker J.M, & McCall J.M. (2018). Phase 1 trial of vamorolone, a first-in-class steroid, shows improvements in side effects via biomarkers bridged to clinical outcomes. Steroids, 134, 43-52.