Crystallography Open Database

Information card for entry 4027451

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Structure parameters

Formula	C22 H18 I N O3 S
Calculated formula	C22 H18 I N O3 S
SMILES	ICC1(c2c(N(S(=O)(=O)c3ccc(C)cc3)C1=O)cccc2)c1ccccc1
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	10.2734 ± 0.0003 Å
b	17.7404 ± 0.0004 Å
c	14.016 ± 0.0003 Å
α	90°
β	129.904 ± 0.001°
γ	90°
Cell volume	1959.59 ± 0.09 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0287
Residual factor for significantly intense reflections	0.023
Weighted residual factors for significantly intense reflections	0.0515
Weighted residual factors for all reflections included in the refinement	0.0532
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027451.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.	4027451.cif
81533	2013-04-15	cif/ Adding structures of 4027451 via cif-deposit CGI script.	4027451.cif