Crystallography Open Database

Information card for entry 7247339

Preview

Coordinates	7247339.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H13 Br N2 O2
Calculated formula	C17 H13 Br N2 O2
SMILES	c1c(c(nn1c1ccc(Br)cc1)c1ccc(OC)cc1)C=O
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	9.348 ± 0.002 Å
b	9.793 ± 0.002 Å
c	16.366 ± 0.004 Å
α	87.493 ± 0.006°
β	87.318 ± 0.006°
γ	84.676 ± 0.006°
Cell volume	1489 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0424
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0717
Weighted residual factors for all reflections included in the refinement	0.0781
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
286258 (current)	2023-09-07	cif/ Adding structures of 7247339, 7247340 via cif-deposit CGI script.	7247339.cif