Crystallography Open Database

Information card for entry 7062994

Preview

Coordinates	7062994.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H11 Cl I N3 O
Calculated formula	C17 H11 Cl I N3 O
SMILES	Ic1n(nnc1C#Cc1ccc(Cl)cc1)c1ccc(OC)cc1
Title of publication	Cu-catalyzed cycloaddition of aryl azides to 1-iodobuta-1,3-diynes: an experimental and quantum chemical study of unusual regiochemistry
Authors of publication	Govdi, Anastasia I.; Danilkina, Natalia A.; Shtyrov, Andrey A.; Ryazantsev, Mikhail N.; Kim, Mia D.; Kryukova, Mariya A.; Balova, Irina A.
Journal of publication	New Journal of Chemistry
Year of publication	2024
Journal volume	48
Journal issue	11
Pages of publication	4831 - 4845
a	7.21715 ± 0.00013 Å
b	7.40565 ± 0.00011 Å
c	15.40204 ± 0.00016 Å
α	82.061 ± 0.0011°
β	79.0302 ± 0.0012°
γ	89.6967 ± 0.0013°
Cell volume	800.23 ± 0.02 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0358
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0907
Weighted residual factors for all reflections included in the refinement	0.0911
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
291029 (current)	2024-04-05	cif/ Updating files of 7062994, 7062995, 7062996, 7062997, 7062998, 7062999, 7063000, 7063001, 7063002 Original log message: Adding full bibliography for 7062994--7063002.cif.	7062994.cif
289716	2024-02-06	cif/ Adding structures of 7062994, 7062995, 7062996, 7062997, 7062998, 7062999, 7063000, 7063001, 7063002 via cif-deposit CGI script.	7062994.cif