Crystallography Open Database

Information card for entry 2018076

2018075 << 2018076 >> 2018077

Preview

Coordinates	2018076.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-(Benzoylsulfanyl)acetic acid
Formula	C9 H8 O3 S
Calculated formula	C9 H8 O3 S
SMILES	O=C(c1ccccc1)SCC(=O)O
Title of publication	2-(Benzoylsulfanyl)acetic acid and 2,5-dioxopyrrolidin-1-yl 2-(benzoylsulfanyl)acetate by powder X-ray diffraction studies
Authors of publication	Rukiah, Mwaffak; Al-Ktaifani, Mahmoud
Journal of publication	Acta Crystallographica Section C
Year of publication	2011
Journal volume	67
Journal issue	5
Pages of publication	o166 - o170
a	13.3928 ± 0.0014 Å
b	5.1432 ± 0.0005 Å
c	14.6577 ± 0.0015 Å
α	90°
β	112.646 ± 0.0006°
γ	90°
Cell volume	931.81 ± 0.16 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Cell measurement pressure	101.3 kPa
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Goodness-of-fit parameter for all reflections	1.1
Method of determination	powder diffraction
Diffraction radiation wavelength	1.5406 Å
Diffraction radiation type	CuKα~1~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176760 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2018076.cif
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2018076.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2018076.cif
20222	2011-06-03	../uploads/cif-deposit/cod/cif Adding structures of 2018076, 2018077 via cif-deposit CGI script.	2018076.cif