Crystallography Open Database

Information card for entry 7240513

Preview

Coordinates	7240513.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H26 O5 S
Calculated formula	C26 H26 O5 S
Title of publication	In(OTf)3-catalyzed intramolecular hydroarylation of α-phenylallyl β-ketosulfones ‒ synthesis of sulfonyl 1-benzosuberones and 1-tetralones
Authors of publication	Chang, Meng-Yang; Lai, Kai-Xiang; Chang, Yu-Lun
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	31
Pages of publication	18231 - 18244
a	8.6479 ± 0.0004 Å
b	11.7181 ± 0.0006 Å
c	12.4402 ± 0.0007 Å
α	114.461 ± 0.002°
β	90.355 ± 0.003°
γ	96.581 ± 0.003°
Cell volume	1137.93 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0662
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.102
Weighted residual factors for all reflections included in the refinement	0.1136
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
258102 (current)	2020-10-06	cif/ Updating files of 7240513, 7240514, 7240515, 7240516 Original log message: Adding full bibliography for 7240513--7240516.cif.	7240513.cif
252046	2020-05-14	cif/ Adding structures of 7240513, 7240514, 7240515, 7240516 via cif-deposit CGI script.	7240513.cif