Crystallography Open Database

Information card for entry 7235097

Preview

Coordinates	7235097.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	S-naproxen L-proline 2:3 cocrystal
Chemical name	bis((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid) tris((2S)-pyrrolidin-1-ium-2-carboxylate)
Formula	C43 H55 N3 O12
Calculated formula	C43 H55 N3 O12
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	5.7018 ± 0.0001 Å
b	18.8609 ± 0.0003 Å
c	37.2392 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	4004.74 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0937
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for significantly intense reflections	0.1443
Weighted residual factors for all reflections included in the refinement	0.1729
Goodness-of-fit parameter for all reflections included in the refinement	0.954
Diffraction radiation wavelength	0.82656 Å
Diffraction radiation type	synchrotron
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.	7235097.cif