Crystallography Open Database

Information card for entry 2023127

2023126 << 2023127 >> 2023128

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Coordinates	2023127.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1-[(1-Butyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-3-(prop-1-en-2-yl)-1<i>H</i>-benzimidazol-2-one
Formula	C17 H21 N5 O
Calculated formula	C17 H21 N5 O
Title of publication	Crystal structure, Hirshfeld surface analysis, calculations of intermolecular interaction energies and energy frameworks and the DFT-optimized molecular structure of 1-[(1-butyl-1H-1,2,3-triazol-4-yl)methyl]-3-(prop-1-en-2-yl)-1H-benzimidazol-2-one
Authors of publication	El Atrassi, Zakaria; Zouhair, Mustapha; Blacque, Olivier; Hökelek, Tuncer; Haoudi, Amal; 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	6
a	5.7032 ± 0.0001 Å
b	24.2184 ± 0.0005 Å
c	11.8683 ± 0.0002 Å
α	90°
β	91.312 ± 0.002°
γ	90°
Cell volume	1638.85 ± 0.05 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	0.0409
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.0855
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
291857 (current)	2024-05-15	cif/ Adding structures of 2023127 via cif-deposit CGI script.	2023127.cif