Crystallography Open Database

Information card for entry 1566804

Preview

Coordinates	1566804.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3-methyl-2-(pyridin-2-yl)-3H-naphtho[1,2-d]imidazole
Chemical name	HM-430A
Formula	C17 H13 N3
Calculated formula	C17 H13 N3
SMILES	n1c2c(n(c1c1ncccc1)C)ccc1c2cccc1
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	10.9333 ± 0.0003 Å
b	7.34 ± 0.0002 Å
c	16.2518 ± 0.0005 Å
α	90°
β	98.655 ± 0.001°
γ	90°
Cell volume	1289.36 ± 0.06 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0623
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.1563
Weighted residual factors for all reflections included in the refinement	0.1597
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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.	1566804.cif