Crystallography Open Database

Information card for entry 7248761

Preview

Coordinates	7248761.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(1-(3-chlorophenyl)-1H-1,2,3-triazol-4-yl)methyl 7-(4-benzoylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
Formula	C33 H28 Cl F N6 O4
Calculated formula	C33 H28 Cl F N6 O4
SMILES	Clc1cc(n2nnc(c2)COC(=O)C2C(=O)c3c(N(C=2)C2CC2)cc(N2CCN(C(=O)c4ccccc4)CC2)c(F)c3)ccc1
Title of publication	Synthesis of ciprofloxacin-linked 1,2,3-triazole conjugates as potent antibacterial agents using click chemistry: exploring their function as DNA gyrase inhibitors via in silico- and in vitro-based studies
Authors of publication	Patel, Upendra Kumar; Tiwari, Punit; Tilak, Ragini; Joshi, Gaurav; Kumar, Roshan; Agarwal, Alka
Journal of publication	RSC Advances
Year of publication	2024
Journal volume	14
Journal issue	24
Pages of publication	17051 - 17070
a	11.7334 ± 0.0002 Å
b	12.3293 ± 0.0002 Å
c	22.1027 ± 0.0004 Å
α	97.262 ± 0.001°
β	98.652 ± 0.002°
γ	102.266 ± 0.001°
Cell volume	3047.14 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0866
Residual factor for significantly intense reflections	0.0655
Weighted residual factors for significantly intense reflections	0.1963
Weighted residual factors for all reflections included in the refinement	0.2152
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
292127 (current)	2024-05-31	cif/ Adding structures of 7248760, 7248761 via cif-deposit CGI script.	7248761.cif