Crystallography Open Database

Information card for entry 7239953

Preview

Coordinates	7239953.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-cyclopropyl-1-phenyl-1H-benzoimidazole
Formula	C16 H14 N2
Calculated formula	C16 H14 N2
SMILES	n1(c(nc2ccccc12)C1CC1)c1ccccc1
Title of publication	A dual biomimetic process for the selective aerobic oxidative coupling of primary amines using pyrogallol as a precatalyst. Isolation of the [5 + 2] cycloaddition redox intermediates
Authors of publication	Largeron, Martine; Deschamps, Patrick; Hammad, Karim; Fleury, Maurice-Bernard
Journal of publication	Green Chemistry
Year of publication	2020
Journal volume	22
Journal issue	6
Pages of publication	1894 - 1905
a	10.388 ± 0.0004 Å
b	10.8621 ± 0.0004 Å
c	11.9356 ± 0.0004 Å
α	103.368 ± 0.001°
β	111.316 ± 0.001°
γ	90.267 ± 0.001°
Cell volume	1214.77 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0327
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0776
Weighted residual factors for all reflections included in the refinement	0.0784
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
257598 (current)	2020-10-06	cif/ Updating files of 7239951, 7239952, 7239953 Original log message: Adding full bibliography for 7239951--7239953.cif.	7239953.cif
250329	2020-04-05	cif/ Updating files of 7239951, 7239952, 7239953 Original log message: Adding full bibliography for 7239951--7239953.cif.	7239953.cif
248255	2020-02-18	cif/ Adding structures of 7239951, 7239952, 7239953 via cif-deposit CGI script.	7239953.cif