Crystallography Open Database

Information card for entry 7218596

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Structure parameters

Formula	C15 H17 N O
Calculated formula	C15 H17 N O
SMILES	O(c1ccc(N(CC#CC)CC#CC)cc1)C
Title of publication	A highly efficient tandem [3+2] “click” cycloaddition /6-exo-cyclization strategy for the construction of triazole fused pyrazines
Authors of publication	Bandyopadhyay, Subhajit; Roy, Biswajit; Hatai, Joydev; Mondal, Debashis
Journal of publication	RSC Adv.
Year of publication	2014
a	23.9173 ± 0.0015 Å
b	6.733 ± 0.0003 Å
c	7.7378 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1246.06 ± 0.13 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0589
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1443
Weighted residual factors for all reflections included in the refinement	0.1482
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7218596.cif
180516	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/85.	7218596.cif
125929	2014-10-28	cif/ Adding structures of 7218596 via cif-deposit CGI script.	7218596.cif