Crystallography Open Database

Information card for entry 7129218

Preview

Coordinates	7129218.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H36 N4
Calculated formula	C29 H36 N4
SMILES	c1ccccc1N(C(C)C)c1cc2c(cc1N(C(C)C)c1ccccc1)n(c(C)n2)C(C)C
Title of publication	Synthesis of Functionalized Benzimidazoles via Oxidative Tandem Quartic C–H Aminations and Cleavage of C–N and C–C bonds
Authors of publication	Liang, Taoyuan; Zhao, He; Gong, Lingzhen; Jiang, Huanfeng; Zhang, Min
Journal of publication	Chemical Communications
Year of publication	2021
a	19.74 ± 0.03 Å
b	9.77 ± 0.014 Å
c	28.46 ± 0.04 Å
α	90°
β	110.263 ± 0.017°
γ	90°
Cell volume	5149 ± 13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
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	0.2023
Residual factor for significantly intense reflections	0.0682
Weighted residual factors for significantly intense reflections	0.1277
Weighted residual factors for all reflections included in the refinement	0.1746
Goodness-of-fit parameter for all reflections included in the refinement	0.972
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
270579 (current)	2021-11-11	cif/ Adding structures of 7129218 via cif-deposit CGI script.	7129218.cif