Crystallography Open Database

Information card for entry 7135712

Preview

Coordinates	7135712.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	S-ibuprofen L-proline sodium
Formula	C18 H26 N Na O4
Calculated formula	C18 H26 N Na O4
Title of publication	Chiral Resolution of Racemic Ibuprofen Sodium via Diastereomeric Ionic Cocrystallization with Proline
Authors of publication	Wen, Ting; Leyssens, Tom; Robeyns, Koen; Collard, Laurent; Leng, Fucheng
Journal of publication	Chemical Communications
Year of publication	2026
a	5.7825 ± 0.0006 Å
b	9.8484 ± 0.001 Å
c	17.05 ± 0.0015 Å
α	83.265 ± 0.008°
β	84.387 ± 0.008°
γ	85.997 ± 0.008°
Cell volume	957.97 ± 0.16 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0652
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1249
Weighted residual factors for all reflections included in the refinement	0.1356
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7135712.html