Crystallography Open Database

Information card for entry 7115397

Preview

Coordinates	7115397.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12.33333 H14.33333 Cl N2 O S
Calculated formula	C12.3333 H14.3333 Cl N2 O S
SMILES	C1(CC(=O)NC)(C(=S)Nc2c1cccc2)C.C(Cl)(Cl)Cl
Title of publication	Synthesis of 3,3-disubstituted indoline-2-thiones catalysed by an N-heterocyclic carbene
Authors of publication	Hideo Ikota; Takayuki Ishida; Chihiro Tsukano; Yoshiji Takemoto
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	8871
a	22.059 ± 0.005 Å
b	22.059 ± 0.005 Å
c	14.679 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	6186 ± 2 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for significantly intense reflections	0.0918
Weighted residual factors for all reflections included in the refinement	0.2761
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
206958 (current)	2018-03-15	Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1	7115397.cif
180267	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/53.	7115397.cif
124274	2014-09-26	cif/ Adding structures of 7115397 via cif-deposit CGI script.	7115397.cif