Crystallography Open Database

Information card for entry 7157469

Preview

Coordinates	7157469.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	6ea
Formula	C28 H23 N3 S
Calculated formula	C28 H23 N3 S
SMILES	c1(c(c2ccccc2)nnn1C(c1ccccc1)c1ccccc1)SCc1ccccc1
Title of publication	Chemo- and regioselective click reactions through nickel-catalyzed azide-alkyne cycloaddition.
Authors of publication	Kim, Woo Gyum; Baek, Seung-Yeol; Jeong, Seo Yeong; Nam, Dongsik; Jeon, Ji Hwan; Choe, Wonyoung; Baik, Mu-Hyun; Hong, Sung You
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	17
Pages of publication	3374 - 3381
a	13.151 ± 0.003 Å
b	18.198 ± 0.004 Å
c	19.461 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	4657.4 ± 1.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0923
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.1171
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
252906 (current)	2020-06-05	cif/ Updating files of 7157466, 7157467, 7157468, 7157469 Original log message: Adding full bibliography for 7157466--7157469.cif.	7157469.cif
250838	2020-04-16	cif/ Adding structures of 7157466, 7157467, 7157468, 7157469 via cif-deposit CGI script.	7157469.cif