Crystallography Open Database

Information card for entry 7135711

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Coordinates	7135711.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ibuprofen L-proline sodium
Formula	C18 H30 N Na O6
Calculated formula	C18 H30 N Na O6
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	9.3842 ± 0.0006 Å
b	6.1358 ± 0.0005 Å
c	18.3975 ± 0.0017 Å
α	90°
β	96.437 ± 0.007°
γ	90°
Cell volume	1052.64 ± 0.15 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0597
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1538
Weighted residual factors for all reflections included in the refinement	0.157
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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