Crystallography Open Database

Information card for entry 7209755

7209754 << 7209755 >> 7209756

Preview

Coordinates	7209755.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	DL-Prolinium cocrystal of RS-Naproxen
Chemical name	Pyrrolidinium-2-carboxylate-2-(6-methoxynaphthalen-2-yl)propanoic acid hydrate(1:1:1)
Formula	C19 H25 N O6
Calculated formula	C19 H25 N O6
SMILES	C(=O)(C1CCC[NH2+]1)[O-].C(=O)(C(C)c1cc2c(cc1)cc(cc2)OC)O.O
Title of publication	On the influence of using a zwitterionic coformer for cocrystallization: structural focus on naproxen‒proline cocrystals
Authors of publication	Tilborg, Anaëlle; Springuel, Géraldine; Norberg, Bernadette; Wouters, Johan; Leyssens, Tom
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	17
Pages of publication	3341
a	6.1054 ± 0.0002 Å
b	12.475 ± 0.0005 Å
c	49.1664 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	3744.8 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0717
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1415
Weighted residual factors for all reflections included in the refinement	0.1566
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
180428 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/97.	7209755.cif
86088	2013-05-09	cif/ Adding structures of 7209753, 7209754, 7209755, 7209756 via cif-deposit CGI script.	7209755.cif