Crystallography Open Database

Information card for entry 2023470

2023469 << 2023470 >> 2023471

Preview

Coordinates	2023470.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	5-[(4-Chlorophenyl)methyl]-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
Formula	C17 H22 Cl N3 O
Calculated formula	C17 H22 Cl N3 O
Title of publication	Crystal structure and Hirshfeld surface analysis of the fungicide metconazole.
Authors of publication	Mohan Kumar, Thaluru M.; Sowbhagya, Chaluvarangaiah; Yathirajan, Hemmige S.; Parkin, Sean
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2025
Journal volume	81
Journal issue	Pt 5
Pages of publication	385 - 388
a	21.1989 ± 0.0006 Å
b	9.5096 ± 0.0003 Å
c	17.633 ± 0.0005 Å
α	90°
β	110.483 ± 0.001°
γ	90°
Cell volume	3329.95 ± 0.17 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	5
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	0.045
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0964
Weighted residual factors for all reflections included in the refinement	0.1001
Goodness-of-fit parameter for all reflections included in the refinement	1.146
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
299942 (current)	2025-06-03	cif/ Updating files of 2023470 Original log message: Adding full bibliography for 2023470.cif.	2023470.cif
299237	2025-04-09	cif/ Adding structures of 2023470 via cif-deposit CGI script.	2023470.cif