Crystallography Open Database

Information card for entry 7157321

Preview

Coordinates	7157321.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(4-Bromophenyl)-3-fluoro-pyrazolo[1,5-a]pyridazine
Formula	C12 H7 Br F N3
Calculated formula	C12 H7 Br F N3
Title of publication	Copper-mediated oxidative [3 + 2]-annulation of nitroalkenes and pyridinium imines: efficient synthesis of 3-fluoro- and 3-nitro-pyrazolo[1,5-a]pyridines.
Authors of publication	Motornov, Vladimir A.; Tabolin, Andrey A.; Nelyubina, Yulia V.; Nenajdenko, Valentine G.; Ioffe, Sema L.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	7
Pages of publication	1436 - 1448
a	3.8943 ± 0.0001 Å
b	25.4059 ± 0.0006 Å
c	10.7978 ± 0.0003 Å
α	90°
β	98.16 ± 0.001°
γ	90°
Cell volume	1057.5 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0301
Residual factor for significantly intense reflections	0.0235
Weighted residual factors for significantly intense reflections	0.0523
Weighted residual factors for all reflections included in the refinement	0.0554
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
249045 (current)	2020-03-05	cif/ Updating files of 7157320, 7157321 Original log message: Adding full bibliography for 7157320--7157321.cif.	7157321.cif
247240	2020-01-25	cif/ Adding structures of 7157320, 7157321 via cif-deposit CGI script.	7157321.cif