Crystallography Open Database

Information card for entry 7112208

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Structure parameters

Formula	C17 H17 N O3 S
Calculated formula	C17 H17 N O3 S
SMILES	N1(C(=O)C(CS(=O)(=O)c2ccccc2)(c2c1cccc2)C)C
Title of publication	Iron-catalyzed aerobic difunctionalization of alkenes: a highly efficient approach to construct oxindoles by C-S and C-C bond formation
Authors of publication	Tao Shen; Yizhi Yuan; Song Song; Ning Jiao
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	4115
a	7.4749 ± 0.0002 Å
b	16.5165 ± 0.0005 Å
c	25.1847 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3109.28 ± 0.16 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0385
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.098
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112208.cif
180236	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 7/11/22.	7112208.cif
126140	2014-11-01	cif/7/ (saulius@kolibris) Adding DOI prefixes to 64 COD entries.	7112208.cif
108185	2014-03-28	cif/ Adding structures of 7112208 via cif-deposit CGI script.	7112208.cif