Crystallography Open Database

Information card for entry 4506597

Preview

Coordinates	4506597.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-acetoxybenzoic acid
Formula	C9 H8 O4
Calculated formula	C9 H8 O4
Title of publication	Topological Electron Density Analysis and Electrostatic Properties of Aspirin: An Experimental and Theoretical Study
Authors of publication	Arputharaj, David Stephen; Hathwar, Venkatesha R.; Guru Row, Tayur N.; Kumaradhas, Poomani
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	9
Pages of publication	4357
a	11.268 ± 0.0008 Å
b	6.5498 ± 0.0004 Å
c	11.2646 ± 0.0007 Å
α	90°
β	95.933 ± 0.004°
γ	90°
Cell volume	826.91 ± 0.09 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0761
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for all reflections included in the refinement	0.0525
Goodness-of-fit parameter for all reflections included in the refinement	1.896
Diffraction radiation probe	x-ray
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
179601 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/65.	4506597.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506597.cif
71424	2013-01-19	cif/ Correcting misattributed bibliographies in the CIFs deposited yesterday by me.	4506597.cif
71391	2013-01-18	cif/ Adding structures of 4506597 via cif-deposit CGI script.	4506597.cif