Crystallography Open Database

Information card for entry 7153134

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Structure parameters

Formula	C23 H17 N3
Calculated formula	C23 H17 N3
SMILES	Cc1n2c3c(nc2c2n(c4c(cccc4)c2C)c1)cc1c(c3)cccc1
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	7.928 ± 0.002 Å
b	16.966 ± 0.005 Å
c	12.302 ± 0.004 Å
α	90°
β	93.429 ± 0.005°
γ	90°
Cell volume	1651.7 ± 0.8 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0513
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.1103
Weighted residual factors for all reflections included in the refinement	0.1168
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7153134.cif
180317	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.	7153134.cif
90699	2013-11-18	cif/ Adding structures of 7153133, 7153134, 7153135 via cif-deposit CGI script.	7153134.cif