Crystallography Open Database

Information card for entry 4032171

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Structure parameters

Formula	C21 H18 O2 S Se
Calculated formula	C21 H18 O2 S Se
SMILES	C(=C\S(=O)(=O)c1ccc(C)cc1)(c1ccccc1)/[Se]c1ccccc1
Title of publication	Copper-Catalyzed Three Component Regio- and Stereospecific Selenosulfonation of Alkynes: Synthesis of (E)-β-Selenovinyl Sulfones.
Authors of publication	Liu, Yang; Zheng, Guangfan; Zhang, Qian; Li, Yan; Zhang, Qian
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	4
Pages of publication	2269 - 2275
a	7.109 Å
b	18.078 Å
c	14.867 Å
α	90°
β	95.1°
γ	90°
Cell volume	1903.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0448
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.114
Goodness-of-fit parameter for all reflections included in the refinement	0.792
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4032171.cif
209501	2018-08-09	cif/ Updating space group information in entries 4032171, 7038746, 7040400, 7230955.	4032171.cif
193570	2017-03-04	cif/ Updating files of 4032171, 4032172 Original log message: Adding full bibliography for 4032171--4032172.cif.	4032171.cif
191836	2017-02-07	cif/ Adding structures of 4032171 via cif-deposit CGI script.	4032171.cif