Crystallography Open Database

Information card for entry 1519759

1519758 << 1519759 >> 1519760

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Coordinates	1519759.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H10 Br2 N2
Calculated formula	C11 H10 Br2 N2
SMILES	Brc1cc(Br)cc2n3CCCCc3nc12
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	14.9133 ± 0.0011 Å
b	10.5056 ± 0.0007 Å
c	7.3297 ± 0.0008 Å
α	90°
β	103.561 ± 0.009°
γ	90°
Cell volume	1116.35 ± 0.17 Å³
Cell temperature	299.5 ± 0.4 K
Ambient diffraction temperature	299.5 ± 0.4 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	0.0889
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.13
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	1519759.cif
137003	2015-05-20	cif/ Adding structures of 1519759 via cif-deposit CGI script.	1519759.cif