Crystallography Open Database

Information card for entry 7247340

Preview

Coordinates	7247340.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H18 N2 O2
Calculated formula	C23 H18 N2 O2
SMILES	O(c1ccc(c2nn(c3ccc(c4ccccc4)cc3)cc2C=O)cc1)C
Title of publication	Design, synthesis, X-ray crystal structures, anticancer, DNA binding, and molecular modelling studies of pyrazole–pyrazoline hybrid derivatives
Authors of publication	Rana, Manish; Hungyo, Hungharla; Parashar, Palak; Ahmad, Shaban; Mehandi, Rabiya; Tandon, Vibha; Raza, Khalid; Assiri, Mohammed A.; Ali, Tarik E.; El-Bahy, Zeinhom M.; Rahisuddin,
Journal of publication	RSC Advances
Year of publication	2023
Journal volume	13
Journal issue	38
Pages of publication	26766 - 26779
a	21.54552 ± 0.00017 Å
b	7.38135 ± 0.00007 Å
c	22.77667 ± 0.00019 Å
α	90°
β	101.092 ± 0.0008°
γ	90°
Cell volume	3554.62 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0426
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0989
Weighted residual factors for all reflections included in the refinement	0.1031
Goodness-of-fit parameter for all reflections included in the refinement	1.0325
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
286258 (current)	2023-09-07	cif/ Adding structures of 7247339, 7247340 via cif-deposit CGI script.	7247340.cif