Crystallography Open Database

Information card for entry 7226079

Preview

Structure parameters

Formula	C16 H15 I O3 S
Calculated formula	C16 H15 I O3 S
SMILES	I/C(=C\S(=O)(=O)c1ccc(cc1)C)c1ccc(OC)cc1
Title of publication	Stereoselective Z-halosulfonylation of terminal alkynes using sulfonohydrazides and CuX (X = Cl, Br, I)
Authors of publication	Wan, Jie-Ping; Hu, Deqing; Bai, Feicheng; Wei, Li; Liu, Yunyun
Journal of publication	RSC Adv.
Year of publication	2016
a	12.094 ± 0.002 Å
b	9.4445 ± 0.0019 Å
c	14.894 ± 0.003 Å
α	90°
β	107.25 ± 0.03°
γ	90°
Cell volume	1624.7 ± 0.6 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0452
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.101
Weighted residual factors for all reflections included in the refinement	0.11
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7226079.cif
184721	2016-07-29	cif/ Adding structures of 7226079 via cif-deposit CGI script.	7226079.cif