Crystallography Open Database

Information card for entry 1554842

Preview

Coordinates	1554842.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 F N3 O2 S
Calculated formula	C22 H18 F N3 O2 S
SMILES	S(=O)(=O)(n1nc(cc1Nc1ccc(F)cc1)c1ccccc1)c1ccc(cc1)C
Title of publication	I₂-TBHP-catalyzed oxidative cross-coupling of N-sulfonyl hydrazones and isocyanides to 5-aminopyrazoles.
Authors of publication	Senadi, Gopal Chandru; Hu, Wan-Ping; Lu, Ting-Yi; Garkhedkar, Amol Milind; Vandavasi, Jaya Kishore; Wang, Jeh-Jeng
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	6
Pages of publication	1521 - 1524
a	15.7629 ± 0.0008 Å
b	11.6907 ± 0.0005 Å
c	10.7408 ± 0.0007 Å
α	90°
β	100.958 ± 0.005°
γ	90°
Cell volume	1943.22 ± 0.18 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	6
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	0.0797
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1244
Weighted residual factors for all reflections included in the refinement	0.1418
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation probe	x-ray
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
238150 (current)	2019-11-24	cif/ Adding structures of 1554842 via cif-deposit CGI script.	1554842.cif