Crystallography Open Database

Information card for entry 4035640

Preview

Coordinates	4035640.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H20 F N3 O4 S
Calculated formula	C24 H20 F N3 O4 S
SMILES	S(=O)(=O)(Nc1n(C(=O)OC)c(nc1c1ccccc1)c1ccc(F)cc1)c1ccc(cc1)C
Title of publication	Rh(II)-Catalyzed Transannulation of 1,2,4-Oxadiazole Derivatives with 1-Sulfonyl-1,2,3-triazoles: Regioselective Synthesis of 5-Sulfonamidoimidazoles.
Authors of publication	Strelnikova, Julia O.; Rostovskii, Nikolai V.; Starova, Galina L.; Khlebnikov, Alexander F.; Novikov, Mikhail S.
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	18
Pages of publication	11232 - 11244
a	5.6211 ± 0.0005 Å
b	10.32 ± 0.0013 Å
c	36.416 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2112.5 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1252
Residual factor for significantly intense reflections	0.0883
Weighted residual factors for significantly intense reflections	0.1595
Weighted residual factors for all reflections included in the refinement	0.1819
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
227089 (current)	2019-11-11	cif/ Adding structures of 4035640 via cif-deposit CGI script.	4035640.cif