Crystallography Open Database

Information card for entry 4025331

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Structure parameters

Chemical name	11-amino-5,6-dihydropurino[8,9-a]isoquinoline
Formula	C13 H11 N5
Calculated formula	C13 H11 N5
SMILES	c1cccc2CCn3c4ncnc(N)c4nc3c12
Title of publication	Intramolecular Direct C-H Arylation Approach to Fused Purines. Synthesis of Purino[8,9-f]phenanthridines and 5,6-Dihydropurino[8,9-a]isoquinolines
Authors of publication	Igor Čerňa; Radek Pohl; Blanka Klepetářová; Michal Hocek
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Journal issue	7
Pages of publication	2302 - 2308
a	7.3513 ± 0.0006 Å
b	10.8273 ± 0.001 Å
c	13.934 ± 0.001 Å
α	103.269 ± 0.007°
β	93.029 ± 0.006°
γ	91.387 ± 0.007°
Cell volume	1077.2 ± 0.16 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0682
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for all reflections	0.0743
Weighted residual factors for significantly intense reflections	0.0562
Weighted residual factors for all reflections included in the refinement	0.0562
Goodness-of-fit parameter for all reflections included in the refinement	1.0786
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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