Crystallography Open Database

Information card for entry 2238596

Preview

Coordinates	2238596.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-(2-Methylbenzoyl)benzoic acid
Formula	C15 H12 O3
Calculated formula	C15 H12 O3
SMILES	OC(=O)c1ccccc1C(=O)c1ccccc1C
Title of publication	2-(2-Methylbenzoyl)benzoic acid: catemeric hydrogen bonding in a γ-keto acid
Authors of publication	Platosz, Natalia A.; Lalancette, Roger A.; Thompson, Hugh W.; Newman, Jacob M.; Schachter, Ari
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	o1547 - o1548
a	10.745 ± 0.0002 Å
b	10.1737 ± 0.0002 Å
c	21.6588 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2367.66 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.031
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.075
Weighted residual factors for all reflections included in the refinement	0.076
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238596.cif
89529	2013-11-06	cif/ Adding structures of 2238596 via cif-deposit CGI script.	2238596.cif