Crystallography Open Database

Information card for entry 1553515

Preview

Coordinates	1553515.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H20 O2 S
Calculated formula	C27 H20 O2 S
SMILES	S(=O)(=O)(c1c(c2ccccc2c2c1cccc2)c1ccccc1)c1ccc(cc1)C
Title of publication	Sulfonyl radical-enabled 6-endo-trig cyclization for regiospecific synthesis of unsymmetrical diaryl sulfones
Authors of publication	Fu, Rong; Hao, Wen-Juan; Wu, Ya-Nan; Wang, Nan-Nan; Tu, Shu-Jiang; Li, Guigen; Jiang, Bo
Journal of publication	Organic Chemistry Frontiers
Year of publication	2016
Journal volume	3
Journal issue	11
Pages of publication	1452
a	7.0521 ± 0.0006 Å
b	28.03 ± 0.002 Å
c	10.4649 ± 0.0008 Å
α	90°
β	100.069 ± 0.001°
γ	90°
Cell volume	2036.7 ± 0.3 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	0.1316
Residual factor for significantly intense reflections	0.0684
Weighted residual factors for significantly intense reflections	0.1143
Weighted residual factors for all reflections included in the refinement	0.1437
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
235083 (current)	2019-11-23	cif/ Adding structures of 1553514, 1553515 via cif-deposit CGI script.	1553515.cif