Crystallography Open Database

Information card for entry 2023271

2023270 << 2023271 >> 2023272

Preview

Coordinates	2023271.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1-[(1-Hexyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-3-(1-methylethenyl)benzimidazol-2-one
Formula	C19 H25 N5 O
Calculated formula	C19 H25 N5 O
Title of publication	Crystal structure, Hirshfeld surface analysis, and calculations of intermolecular interaction energies and energy frameworks of 1-[(1-hexyl-1H-1,2,3-triazol-4-yl)methyl]-3-(1-methylethenyl)-benzimidazol-2-one
Authors of publication	El Atrassi, Zakaria; Benzekri, Zakaria; Blacque, Olivier; Hökelek, Tuncer; Mazzah, Ahmed; Cherkaoui, Hassan; Sebbar, Nada Kheira
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2024
Journal volume	80
Journal issue	10
Pages of publication	1075 - 1080
a	5.782 ± 0.0003 Å
b	26.5057 ± 0.0014 Å
c	11.7704 ± 0.0005 Å
α	90°
β	90.407 ± 0.004°
γ	90°
Cell volume	1803.84 ± 0.15 Å³
Cell temperature	160 ± 0.1 K
Ambient diffraction temperature	160 ± 0.1 K
Number of distinct elements	4
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	0.0561
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1164
Weighted residual factors for all reflections included in the refinement	0.1273
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
294952 (current)	2024-10-01	cif/ Adding structures of 2023271 via cif-deposit CGI script.	2023271.cif