Crystallography Open Database

Information card for entry 7153133

Preview

Coordinates	7153133.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H13 Br N4
Calculated formula	C18 H14 Br N4
SMILES	Brc1cnc2n3c(cn4c5c(cccc5)c(C)c4c3nc2c1)C
Title of publication	Copper catalyzed synthesis of fused benzimidazolopyrazine derivatives via tandem benzimidazole formation/annulation of δ-alkynyl aldehyde.
Authors of publication	Ramesh, Subburethinam; Kr Ghosh, Suman; Nagarajan, Rajagopal
Journal of publication	Organic & biomolecular chemistry
Year of publication	2013
Journal volume	11
Journal issue	44
Pages of publication	7712 - 7720
a	7.5297 ± 0.0008 Å
b	15.7552 ± 0.0016 Å
c	12.3971 ± 0.0016 Å
α	90°
β	94.664 ± 0.01°
γ	90°
Cell volume	1465.8 ± 0.3 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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	0.1224
Residual factor for significantly intense reflections	0.0614
Weighted residual factors for significantly intense reflections	0.0654
Weighted residual factors for all reflections included in the refinement	0.0843
Goodness-of-fit parameter for all reflections included in the refinement	0.974
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
180317 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/31.	7153133.cif
90699	2013-11-18	cif/ Adding structures of 7153133, 7153134, 7153135 via cif-deposit CGI script.	7153133.cif