Crystallography Open Database

Information card for entry 7209753

7209752 << 7209753 >> 7209754

Preview

Coordinates	7209753.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	L-Prolinium cocrystal of S-Naproxen
Chemical name	(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid - S-pyrrolidinium-2-carboxylate (1:1)
Formula	C19 H23 N O5
Calculated formula	C19 H23 N O5
SMILES	C1CC[C@@H](C(=O)[O-])[NH2+]1.c1(cc2ccc(cc2cc1)OC)[C@@H](C(=O)O)C
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	5.6999 ± 0.0002 Å
b	6.5428 ± 0.0003 Å
c	23.1874 ± 0.001 Å
α	90°
β	94.835 ± 0.004°
γ	90°
Cell volume	861.66 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0411
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.1136
Weighted residual factors for all reflections included in the refinement	0.1168
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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.	7209753.cif
86088	2013-05-09	cif/ Adding structures of 7209753, 7209754, 7209755, 7209756 via cif-deposit CGI script.	7209753.cif