Crystallography Open Database

Information card for entry 1519761

1519760 << 1519761 >> 1519762

Preview

Coordinates	1519761.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H9 Br2 F N2
Calculated formula	C11 H9 Br2 F N2
SMILES	Brc1cc2n3c(nc2c(Br)c1F)CCCC3
Title of publication	One-pot hydrogen peroxide and hydrohalic Acid induced ring closure and selective aromatic halogenation to give new ring-fused benzimidazoles.
Authors of publication	Gurry, Michael; Sweeney, Martin; McArdle, Patrick; Aldabbagh, Fawaz
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	11
Pages of publication	2856 - 2859
a	14.443 ± 0.002 Å
b	7.5861 ± 0.0012 Å
c	21.306 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2334.4 ± 0.6 Å³
Cell temperature	293 ± 0.2 K
Ambient diffraction temperature	293 ± 0.2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.2105
Residual factor for significantly intense reflections	0.0649
Weighted residual factors for significantly intense reflections	0.1359
Weighted residual factors for all reflections included in the refinement	0.1945
Goodness-of-fit parameter for all reflections included in the refinement	0.993
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
154781 (current)	2015-09-06	cif/ Updating files of 1519757, 1519758, 1519759, 1519760, 1519761 Original log message: Adding full bibliography for 1519757--1519761.cif.	1519761.cif
137005	2015-05-20	cif/ Adding structures of 1519761 via cif-deposit CGI script.	1519761.cif