Crystallography Open Database

Information card for entry 7235102

Preview

Coordinates	7235102.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	RS-naproxen D-proline 1:1 cocrystal, polymorph I
Chemical name	(2R)-2-(6-methoxynaphthalen-2-yl)propanoic acid (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid bis((2R)-pyrrolidin-1-ium-2-carboxylate), polymorph I
Formula	C38 H46 N2 O10
Calculated formula	C38 H46 N2 O10
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	12.1578 ± 0.0005 Å
b	5.8278 ± 0.0002 Å
c	25.6828 ± 0.0014 Å
α	90°
β	98.762 ± 0.005°
γ	90°
Cell volume	1798.47 ± 0.14 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0756
Residual factor for significantly intense reflections	0.064
Weighted residual factors for significantly intense reflections	0.1847
Weighted residual factors for all reflections included in the refinement	0.1964
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	7235102.cif