Crystallography Open Database

Information card for entry 7248376

Preview

Coordinates	7248376.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H26 N2 O
Calculated formula	C26 H26 N2 O
SMILES	O(c1c(c2nn(c(c2)c2ccc(C)cc2)c2ccc(cc2)C)cccc1)CCC
Title of publication	Novel pyrazole and imidazolone compounds: synthesis, X-ray crystal structure with theoretical investigation of new pyrazole and imidazolone compounds anticipated insecticide’s activities against targeting Plodia interpunctella and nilaparvata lugens
Authors of publication	Shalaby, Mona A.; BinSabt, Mohammad H.; Rizk, Sameh A.; Fahim, Asmaa M.
Journal of publication	RSC Advances
Year of publication	2024
Journal volume	14
Journal issue	15
Pages of publication	10464 - 10480
a	6.7814 ± 0.0004 Å
b	10.688 ± 0.0007 Å
c	29.8384 ± 0.0018 Å
α	90°
β	94.276 ± 0.003°
γ	90°
Cell volume	2156.7 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0469
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.1176
Weighted residual factors for all reflections included in the refinement	0.1251
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
290747 (current)	2024-04-03	cif/ Adding structures of 7248376 via cif-deposit CGI script.	7248376.cif