Crystallography Open Database

Information card for entry 4027452

Preview

Structure parameters

Formula	C22 H18 F N O2 S
Calculated formula	C22 H18 F N O2 S
SMILES	c12ccccc1c(c1ccccc1)c(CF)n2S(=O)(=O)c1ccc(C)cc1
Title of publication	Silver Acetate Catalyzed Hydroamination of 1-(2-(Sulfonylamino)phenyl)prop-2-yn-1-ols to (Z)-2-Methylene-1-sulfonylindolin-3-ols
Authors of publication	Dewi Susanti; Fujiet Koh; Jeffrey Antonius Kusuma; Prasath Kothandaraman; Philip Wai Hong Chan
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	7166 - 7175
a	19.4403 ± 0.0016 Å
b	7.8778 ± 0.0007 Å
c	23.408 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3584.9 ± 0.5 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0869
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1165
Weighted residual factors for all reflections included in the refinement	0.1555
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4027452.cif
178453	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/74.	4027452.cif
81534	2013-04-15	cif/ Adding structures of 4027452 via cif-deposit CGI script.	4027452.cif