Crystallography Open Database

Information card for entry 7159842

Preview

Coordinates	7159842.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H11 Br N2 O
Calculated formula	C17 H11 Br N2 O
Title of publication	Synthesis of trifluoroethoxy/aryloxy cinnolines, cinnolinones and indazoles from <i>o</i>-alkynylanilines <i>via</i> metal-free diazotization reagent.
Authors of publication	Kumar, Madan; Goswami, Avijit
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	13
Pages of publication	2608 - 2619
a	5.1247 ± 0.0005 Å
b	13.5141 ± 0.0015 Å
c	20.781 ± 0.002 Å
α	90°
β	94.934 ± 0.005°
γ	90°
Cell volume	1433.9 ± 0.3 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
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	0.0626
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1072
Weighted residual factors for all reflections included in the refinement	0.1172
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation probe	x-ray
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
291044 (current)	2024-04-05	cif/ Updating files of 7159839, 7159840, 7159841, 7159842, 7159843 Original log message: Adding full bibliography for 7159839--7159843.cif.	7159842.cif
290401	2024-03-08	cif/ Adding structures of 7159839, 7159840, 7159841, 7159842, 7159843 via cif-deposit CGI script.	7159842.cif