Crystallography Open Database

Information card for entry 7218765

Preview

Coordinates	7218765.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H20 N4 O2
Calculated formula	C19 H20 N4 O2
SMILES	N1=C(N)[C@]2(C3=C([C@H]4[C@@](C1=O)([C@@H]2CCC4)C#N)C(=O)CC(C3)(C)C)C#N.N1=C(N)[C@@]2(C3=C([C@@H]4[C@](C1=O)([C@H]2CCC4)C#N)C(=O)CC(C3)(C)C)C#N
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	7.7983 ± 0.0008 Å
b	15.7822 ± 0.0014 Å
c	14.37 ± 0.0013 Å
α	90°
β	98.509 ± 0.001°
γ	90°
Cell volume	1749.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1009
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.0975
Weighted residual factors for all reflections included in the refinement	0.1226
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
180518 (current)	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.	7218765.cif
127297	2014-11-13	cif/ Adding structures of 7218765, 7218766 via cif-deposit CGI script.	7218765.cif