Crystallography Open Database

Information card for entry 7235096

Preview

Coordinates	7235096.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	S-naproxen DL-proline 1:2 cocrystal
Chemical name	(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid (2R)-pyrrolidin-1-ium-2-carboxylate (2S)-pyrrolidin-1-ium-2-carboxylate
Formula	C24 H32 N2 O7
Calculated formula	C24 H32 N2 O7
Title of publication	Exploring polymorphism and stoichiometric diversity in naproxen/proline cocrystals
Authors of publication	Tumanova, Natalia; Tumanov, Nikolay; Fischer, Franziska; Morelle, Fabrice; Ban, Voraksmy; Robeyns, Koen; Filinchuk, Yaroslav; Wouters, Johan; Emmerling, Franziska; Leyssens, Tom
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	45
Pages of publication	7308
a	5.8836 ± 0.0007 Å
b	9.0952 ± 0.0018 Å
c	44.047 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	2357.1 ± 0.8 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1036
Residual factor for significantly intense reflections	0.0607
Weighted residual factors for significantly intense reflections	0.122
Weighted residual factors for all reflections included in the refinement	0.1475
Goodness-of-fit parameter for all reflections included in the refinement	0.979
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
227795 (current)	2019-11-14	cif/ Adding structures of 7235091, 7235092, 7235093, 7235094, 7235095, 7235096, 7235097, 7235098, 7235099, 7235100, 7235101, 7235102, 7235103, 7235104 via cif-deposit CGI script.	7235096.cif