Crystallography Open Database

Information card for entry 1566803

Preview

Coordinates	1566803.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3-cyclohexyl-1-(5-methylpyrazin-2-yl)-1,3-dihydro-2H-naphtho[1,2-d]imidazol-2-one
Formula	C2.44 H2.44 N0.44 O0.11
Calculated formula	C2.44444 H2.44444 N0.444444 O0.111111
Title of publication	Directing group switch in copper-catalyzed electrophilic C–H amination/migratory annulation cascade: divergent access to benzimidazolone/benzimidazole
Authors of publication	Begam, Hasina Mamataj; Nandi, Shantanu; Jana, Ranjan
Journal of publication	Chemical Science
Year of publication	2022
a	7.9957 ± 0.0002 Å
b	10.4307 ± 0.0002 Å
c	12.5078 ± 0.0003 Å
α	67.727 ± 0.001°
β	89.073 ± 0.001°
γ	71.4 ± 0.001°
Cell volume	908.36 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0438
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.0985
Weighted residual factors for all reflections included in the refinement	0.0994
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
274534 (current)	2022-04-15	cif/ Adding structures of 1566801, 1566802, 1566803, 1566804, 1566805 via cif-deposit CGI script.	1566803.cif