Crystallography Open Database

Information card for entry 2229681

Preview

Structure parameters

Chemical name	Methyl 1-cyclohexyl-6,7-dimethoxy-3,4-dihydroisoquinoline-3-carboxylate
Formula	C19 H25 N O4
Calculated formula	C19 H25 N O4
SMILES	COC(=O)C1Cc2cc(OC)c(cc2C(=N1)C1CCCCC1)OC
Title of publication	Methyl 1-cyclohexyl-6,7-dimethoxy-3,4-dihydroisoquinoline-3-carboxylate
Authors of publication	Naicker, Tricia; Govender, Thavendran; Kruger, Hendrik. G; Maguire, Glenn. E. M
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	4
Pages of publication	o883
a	9.572 ± 0.0002 Å
b	10.8441 ± 0.0004 Å
c	17.5925 ± 0.0006 Å
α	80.941 ± 0.001°
β	75.267 ± 0.002°
γ	89.343 ± 0.002°
Cell volume	1743.25 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0518
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.1026
Weighted residual factors for all reflections included in the refinement	0.1101
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2229681.html