Crystallography Open Database

Information card for entry 1570764

Preview

Coordinates	1570764.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H15 N O3 S
Calculated formula	C22 H15 N O3 S
SMILES	S1(=O)(=O)n2c(=O)c3c(c(c4ccccc4)c2c2c1cccc2)ccc(c3)C
Title of publication	Electrochemical cascade migratory <i>versus ortho</i>-cyclization of 2-alkynylbenzenesulfonamides.
Authors of publication	Shi, Zhaojiang; Dong, Shicheng; Liu, Ting; Wang, Wei-Zhen; Li, Nan; Yuan, Yaofeng; Zhu, Jun; Ye, Ke-Yin
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	8
Pages of publication	2827 - 2832
a	8.9567 ± 0.0012 Å
b	10.129 ± 0.0013 Å
c	11.0747 ± 0.0014 Å
α	115.736 ± 0.004°
β	95.407 ± 0.004°
γ	101.18 ± 0.004°
Cell volume	869.6 ± 0.2 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0628
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.114
Weighted residual factors for all reflections included in the refinement	0.1221
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
290111 (current)	2024-03-04	cif/ Updating files of 1570763, 1570764, 1570765, 1570766, 1570767 Original log message: Adding full bibliography for 1570763--1570767.cif.	1570764.cif
289037	2024-01-12	cif/ Adding structures of 1570763, 1570764, 1570765, 1570766, 1570767 via cif-deposit CGI script.	1570764.cif