Crystallography Open Database

Information card for entry 2242684

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Structure parameters

Chemical name	Sodium (2<i>S</i>)-2-(6-methoxynaphthalen-2-yl)propanoate methanol sesquisolvate
Formula	C15.5 H19 Na O4.5
Calculated formula	C15.5 H19 Na O4.5
SMILES	c1(cc2ccc(cc2cc1)OC)[C@H](C)C([O-])=O.[Na+].OC.OC
Title of publication	The methanol sesquisolvate of sodium naproxen
Authors of publication	Kriegner, Helene; Weil, Matthias; Jones, Matthew J.
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	11
Pages of publication	1624 - 1627
a	12.6776 ± 0.0009 Å
b	7.9675 ± 0.0006 Å
c	15.1932 ± 0.0011 Å
α	90°
β	95.7559 ± 0.0019°
γ	90°
Cell volume	1526.91 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0474
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0982
Weighted residual factors for all reflections included in the refinement	0.1047
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
211566 (current)	2018-10-20	cif/ hkl/ Adding structures of 2242684 via cif-deposit CGI script.	2242684.cif 2242684.hkl