Crystallography Open Database

Information card for entry 7208253

7208252 << 7208253 >> 7208254

Preview

Coordinates	7208253.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3-methoxysalicylic acid
Chemical name	'3-methoxy-2-hydroxobenzoic acid
Formula	C8 H8 O4
Calculated formula	C8 H8 O4
SMILES	c1(c(c(ccc1)OC)O)C(=O)O
Title of publication	Surprisingly complex supramolecular behaviour in the crystal structures of a family of mono-substituted salicylic acids
Authors of publication	Montis, Riccardo; Hursthouse, Michael B.
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	16
Pages of publication	5242
a	3.7935 ± 0.0002 Å
b	27.8954 ± 0.0016 Å
c	7.0172 ± 0.0004 Å
α	90°
β	94.891 ± 0.003°
γ	90°
Cell volume	739.86 ± 0.07 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0532
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.1122
Weighted residual factors for all reflections included in the refinement	0.1187
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180413 (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 7/20/82.	7208253.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7208253.cif
64237	2012-08-11	cif/ Adding structures of 7208253, 7208254, 7208255, 7208256, 7208257, 7208258, 7208259, 7208260, 7208261, 7208262, 7208263, 7208264, 7208265, 7208266, 7208267, 7208268, 7208269, 7208270, 7208271, 7208272, 7208273, 7208274 via cif-deposit CGI script.	7208253.cif