Crystallography Open Database

Information card for entry 7129645

Preview

Coordinates	7129645.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	9-tosyl-9H-xanthene
Formula	C20 H16 O3 S
Calculated formula	C20 H16 O3 S
SMILES	S(=O)(=O)(C1c2c(Oc3c1cccc3)cccc2)c1ccc(cc1)C
Title of publication	A Radical-Radical Cross-Coupling Reaction of Xanthene with Sulfonyl Hydrazides: Facile Access to Xanthen-9-sulfone Derivatives
Authors of publication	Das, Sumit; Roy, Shantonu; Bhowmik, arup; Sarkar, Writhabrata; Mondal, Imtiaj; Mishra, Aniket; Saha, Shubhra Jyoti; Karmakar, Sudip; Deb, Indubhusan
Journal of publication	Chemical Communications
Year of publication	2022
a	8.7563 ± 0.001 Å
b	5.3376 ± 0.0007 Å
c	33.444 ± 0.006 Å
α	90°
β	94.906 ± 0.004°
γ	90°
Cell volume	1557.4 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0402
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.1164
Weighted residual factors for all reflections included in the refinement	0.1166
Goodness-of-fit parameter for all reflections included in the refinement	1.141
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
272430 (current)	2022-02-03	cif/ Adding structures of 7129645 via cif-deposit CGI script.	7129645.cif