Crystallography Open Database

Information card for entry 1573305

Preview

Coordinates	1573305.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H22 F N3 O3 S
Calculated formula	C17 H22 F N3 O3 S
Title of publication	Investigation of the linear and nonlinear optical properties in the crystalline phase of a pyrimidine derivative-a potential nonlinear optical material: analysis of its structure, reactivity, and docking studies.
Authors of publication	Potla, Krishna Murthy; Asiri, Yahya I.; Rani, Nannapaneni Usha; Osório, Francisco A P; Valverde, Clodoaldo; Raja, Murugesan; Armaković, Sanja J; Armaković, Stevan
Journal of publication	RSC advances
Year of publication	2024
Journal volume	14
Journal issue	51
Pages of publication	37709 - 37724
a	7.7519 ± 0.001 Å
b	17.548 ± 0.002 Å
c	26.884 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3657 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1112
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.133
Weighted residual factors for all reflections included in the refinement	0.1673
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
296719 (current)	2024-12-06	cif/ Updating files of 1573305 Original log message: Adding full bibliography for 1573305.cif.	1573305.cif
296132	2024-11-27	cif/ Adding structures of 1573305 via cif-deposit CGI script.	1573305.cif