Crystallography Open Database

Information card for entry 7153135

Preview

Coordinates	7153135.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H17 N3 O0.5
Calculated formula	C20 H17 N3 O0.5
SMILES	n12c(c3nc4c(n3c(C)c2)ccc(c4)C)c(c2c1cccc2)C.O
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	18.482 ± 0.003 Å
b	24.976 ± 0.004 Å
c	14.268 ± 0.002 Å
α	90°
β	108.136 ± 0.002°
γ	90°
Cell volume	6259 ± 1.7 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1411
Residual factor for significantly intense reflections	0.1048
Weighted residual factors for significantly intense reflections	0.3198
Weighted residual factors for all reflections included in the refinement	0.3499
Goodness-of-fit parameter for all reflections included in the refinement	1.301
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.	7153135.cif
124221	2014-09-25	cif/7 Fixing Z values and formulae for several entries.	7153135.cif
90699	2013-11-18	cif/ Adding structures of 7153133, 7153134, 7153135 via cif-deposit CGI script.	7153135.cif