Crystallography Open Database

Information card for entry 8106253

Preview

Coordinates	8106253.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 Br N O3
Calculated formula	C14 H12 Br N O3
SMILES	Brc1c(c2c(C(=O)C(=CN2C2CC2)C(=O)O)cc1)C
Title of publication	The crystal structure of 7-bromo-1-cyclopropyl-8-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid an intermediate of the ozenoxacin synthesis, C14H12BrNO3
Authors of publication	Yang, Xiao-Li; Qian, Xu; Cao, Rui; Xu, Hao; Wang, Qi
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	4
Pages of publication	667 - 668
a	8.4134 ± 0.0005 Å
b	9.5365 ± 0.0006 Å
c	9.6154 ± 0.0007 Å
α	60.728 ± 0.002°
β	83.13 ± 0.002°
γ	66.331 ± 0.002°
Cell volume	613.52 ± 0.07 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0683
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0644
Weighted residual factors for all reflections included in the refinement	0.0709
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
279559 (current)	2022-11-25	cif/ Adding structures of 8106253 via cif-deposit CGI script.	8106253.cif