Crystallography Open Database

Information card for entry 8104842

Preview

Coordinates	8104842.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	α-(<i>meta</i>-methoxyphenoxyl)-<i>ortho</i>-tolylic acid
Chemical name	α-(<i>meta</i>-methoxyphenoxyl)-<i>ortho</i>-tolylic acid
Formula	C15 H14 O4
Calculated formula	C15 H14 O4
SMILES	OC(=O)c1c(COc2cc(OC)ccc2)cccc1
Title of publication	The crystal structure of α-(meta-methoxyphenoxy)-ortho-tolylic acid, C15H14O4
Authors of publication	Hosten, Eric C.; Betz, Richard
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	2
Pages of publication	393 - 395
a	27.1122 ± 0.0008 Å
b	6.4295 ± 0.0002 Å
c	14.7495 ± 0.0004 Å
α	90°
β	91.707 ± 0.001°
γ	90°
Cell volume	2569.96 ± 0.13 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0473
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.1005
Weighted residual factors for all reflections included in the refinement	0.1091
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
273925 (current)	2022-03-23	cif/ Adding structures of 8104842 via cif-deposit CGI script.	8104842.cif