Crystallography Open Database

Information card for entry 4026604

Preview

Coordinates	4026604.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H17 Br I N O3 S
Calculated formula	C22 H17 Br I N O3 S
SMILES	I/C=C1\C(c2c(ccc(Br)c2)N1S(=O)(=O)c1ccc(C)cc1)(c1ccccc1)O
Title of publication	Gold-Catalyzed Cycloisomerizations of 1-(2-(Tosylamino)phenyl)prop-2-yn-1-ols to 1H-Indole-2-carbaldehydes and (E)-2-(Iodomethylene)indolin-3-ols
Authors of publication	Prasath Kothandaraman; Srinivasa Reddy Mothe; Sharon Si Min Toh; Philip Wai Hong Chan
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	7633 - 7640
a	8.5679 ± 0.0008 Å
b	9.5677 ± 0.0009 Å
c	26.71 ± 0.003 Å
α	91.99 ± 0.005°
β	92.44 ± 0.005°
γ	105.731 ± 0.004°
Cell volume	2103.2 ± 0.4 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.061
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0993
Weighted residual factors for all reflections included in the refinement	0.123
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
178445 (current)	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 4/02/66.	4026604.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026604.cif
39720	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026604 via cif-deposit CGI script.	4026604.cif