Crystallography Open Database

Information card for entry 1503349

Preview

Coordinates	1503349.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H13 Br N2
Calculated formula	C19 H13 Br N2
SMILES	Brc1ccc(cc1)c1c2ccccc2nn1c1ccccc1
Title of publication	Direct arylations of 2H-indazoles on water.
Authors of publication	Ohnmacht, Stephan A.; Culshaw, Andrew J.; Greaney, Michael F.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	2
Pages of publication	224 - 226
a	10.7732 ± 0.0004 Å
b	10.2447 ± 0.0003 Å
c	14.073 ± 0.0004 Å
α	90°
β	95.997 ± 0.002°
γ	90°
Cell volume	1544.71 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0388
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0799
Weighted residual factors for all reflections included in the refinement	0.0831
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503349.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503349.cif
37224	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503349 via cif-deposit CGI script.	1503349.cif