Crystallography Open Database

Information card for entry 7218766

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Structure parameters

Formula	C17 H18 N4 O3
Calculated formula	C17 H18 N4 O3
SMILES	N1=C2OC(=C([C@@H]3[C@]2([C@H](C(=C1N)C#N)CCC3)C#N)C(=O)OCC)C.N1=C2OC(=C([C@H]3[C@@]2([C@@H](C(=C1N)C#N)CCC3)C#N)C(=O)OCC)C
Title of publication	Selective synthesis of polyfunctionalized hydroisoquinoline derivatives via three-component domino reaction
Authors of publication	Zhang, Juanjuan; Hu, Jun-Die; Cao, Cheng-Pao; Dou, Guo-Lan; Fu, Lei; Huang, Zhi-Bin; Shi, DaQing
Journal of publication	RSC Adv.
Year of publication	2014
a	7.9219 ± 0.0008 Å
b	10.2365 ± 0.0013 Å
c	11.9557 ± 0.0014 Å
α	108.694 ± 0.002°
β	105.294 ± 0.001°
γ	100.37 ± 0.001°
Cell volume	847.9 ± 0.17 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1167
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1125
Weighted residual factors for all reflections included in the refinement	0.1396
Goodness-of-fit parameter for all reflections included in the refinement	0.969
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
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.	7218766.cif
180518	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 7/21/87.	7218766.cif
127297	2014-11-13	cif/ Adding structures of 7218765, 7218766 via cif-deposit CGI script.	7218766.cif