Crystallography Open Database

Information card for entry 1519757

1519756 << 1519757 >> 1519758

Preview

Coordinates	1519757.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H7 Br Cl2 N2 O
Calculated formula	C10 H7 Br Cl2 N2 O
SMILES	Brc1c(Cl)c2nc3n(c2cc1Cl)CCOC3
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	12.6226 ± 0.0008 Å
b	12.3709 ± 0.0009 Å
c	14.1124 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2203.7 ± 0.3 Å³
Cell temperature	298.2 ± 0.1 K
Ambient diffraction temperature	298.2 ± 0.1 K
Number of distinct elements	6
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	0.07
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1141
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
154781 (current)	2015-09-06	cif/ Updating files of 1519757, 1519758, 1519759, 1519760, 1519761 Original log message: Adding full bibliography for 1519757--1519761.cif.	1519757.cif
137001	2015-05-20	cif/ Adding structures of 1519757 via cif-deposit CGI script.	1519757.cif