Crystallography Open Database

Information card for entry 7212087

7212086 << 7212087 >> 7212088

Preview

Coordinates	7212087.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-acetyloxy-4-methylbenzoic acid
Chemical name	2-acetyloxy-4-methylbenzoic acid
Formula	C10 H10 O4
Calculated formula	C10 H10 O4
SMILES	c1(c(cc(cc1)C)OC(=O)C)C(=O)O
Title of publication	Intriguing relationships and associations in the crystal structures of a family of substituted aspirin molecules
Authors of publication	Hursthouse, Michael B.; Montis, Riccardo; Tizzard, Graham J.
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	3
Pages of publication	953
a	4.6363 ± 0.0003 Å
b	10.3293 ± 0.0009 Å
c	19.5855 ± 0.0016 Å
α	90°
β	93.632 ± 0.005°
γ	90°
Cell volume	936.06 ± 0.13 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	0.1242
Residual factor for significantly intense reflections	0.066
Weighted residual factors for significantly intense reflections	0.1464
Weighted residual factors for all reflections included in the refinement	0.1709
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7212087.cif
171654	2015-12-20	cod/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries in ranges 7, 8.	7212087.cif
92600	2014-01-12	cif/ Adding structures of 7212087, 7212088, 7212089, 7212090, 7212091, 7212092, 7212093 via cif-deposit CGI script.	7212087.cif