Crystallography Open Database

Information card for entry 1546950

Preview

Structure parameters

Formula	C30 H18 O2 S
Calculated formula	C30 H18 O2 S
SMILES	S1(=O)(=O)c2ccc(c3c4ccccc4ccc3)cc2c2c1ccc(c2)C#Cc1ccccc1
Title of publication	Construction of Functionalized Annulated Sulfone via SO2/I Exchange of Cyclic Diaryliodonium Salts.
Authors of publication	Wang, Ming; Chen, Shihao; Jiang, Xuefeng
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	18
Pages of publication	4916 - 4919
a	17.946 ± 0.009 Å
b	9.832 ± 0.005 Å
c	13.938 ± 0.007 Å
α	90°
β	111.169 ± 0.009°
γ	90°
Cell volume	2293 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1788
Residual factor for significantly intense reflections	0.0814
Weighted residual factors for significantly intense reflections	0.197
Weighted residual factors for all reflections included in the refinement	0.268
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1546950.cif
201758	2017-10-05	cif/ Updating files of 1546950, 1546951, 1546952 Original log message: Adding full bibliography for 1546950--1546952.cif.	1546950.cif
200253	2017-09-07	cif/ Adding structures of 1546950 via cif-deposit CGI script.	1546950.cif