Crystallography Open Database

Information card for entry 7155101

Preview

Coordinates	7155101.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-benzyl‒2H-pyrazino[1,2-b]isoquinoline-1,4(3H,6H)-dione
Formula	C19 H16 N2 O2
Calculated formula	C19 H16 N2 O2
Title of publication	Practical synthesis and cytotoxic evaluation of the pyrazino[1,2-b]-isoquinoline ring system.
Authors of publication	Hernández-Vázquez, Eduardo; Miranda, Luis D.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	21
Pages of publication	4875 - 4884
a	6.0126 ± 0.0002 Å
b	8.6199 ± 0.0002 Å
c	14.4875 ± 0.0004 Å
α	87.165 ± 0.001°
β	79.597 ± 0.001°
γ	86.91 ± 0.001°
Cell volume	736.84 ± 0.04 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	0.0585
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.1018
Weighted residual factors for all reflections included in the refinement	0.1134
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
183777 (current)	2016-06-18	cif/ Updating files of 7155100, 7155101 Original log message: Adding full bibliography for 7155100--7155101.cif.	7155101.cif
182398	2016-04-29	cif/ Adding structures of 7155100, 7155101 via cif-deposit CGI script.	7155101.cif