Crystallography Open Database

Information card for entry 7063000

Preview

Coordinates	7063000.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H14 I N3 O2
Calculated formula	C19 H14 I N3 O2
SMILES	Ic1n(nnc1C#Cc1ccc(OC)cc1)c1ccc(C(=O)C)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	14.2828 ± 0.0002 Å
b	7.4218 ± 0.0001 Å
c	16.4916 ± 0.0002 Å
α	90°
β	108.393 ± 0.001°
γ	90°
Cell volume	1658.87 ± 0.04 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
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	0.0247
Residual factor for significantly intense reflections	0.0242
Weighted residual factors for significantly intense reflections	0.0643
Weighted residual factors for all reflections included in the refinement	0.0648
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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.	7063000.cif
289716	2024-02-06	cif/ Adding structures of 7062994, 7062995, 7062996, 7062997, 7062998, 7062999, 7063000, 7063001, 7063002 via cif-deposit CGI script.	7063000.cif