Crystallography Open Database

Information card for entry 2018077

2018076 << 2018077 >> 2018078

Preview

Coordinates	2018077.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2,5-dioxopyrrolidin-1-yl 2-(benzoylsulfanyl)acetate
Formula	C13 H11 N O5 S
Calculated formula	C13 H11 N O5 S
SMILES	O=C(ON1C(=O)CCC1=O)CSC(=O)c1ccccc1
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	6.51605 ± 0.00007 Å
b	8.52612 ± 0.00009 Å
c	12.9191 ± 0.00011 Å
α	84.3274 ± 0.0006°
β	80.5788 ± 0.0006°
γ	69.19 ± 0.0004°
Cell volume	661.225 ± 0.012 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Goodness-of-fit parameter for all reflections	1.2
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	2018077.cif
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2018077.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2018077.cif
20222	2011-06-03	../uploads/cif-deposit/cod/cif Adding structures of 2018076, 2018077 via cif-deposit CGI script.	2018077.cif