Crystallography Open Database

Information card for entry 2000707

2000706 << 2000707 >> 2000708

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Coordinates	2000707.cif
Original IUCr paper	HTML

Structure parameters

Formula	C18 H16 N2 O2
Calculated formula	C18 H16 N2 O2
SMILES	CCn1ccc2c3c1=C(CC)C(=O)C(=O)N3c1c2cccc1
Title of publication	Structure of 3,4-diethylcanthine-5,6-dione
Authors of publication	Sui, X.; Codding, P. W.
Journal of publication	Acta Crystallographica Section C
Year of publication	1992
Journal volume	48
Journal issue	8
Pages of publication	1516 - 1518
a	8.4118 ± 0.0002 Å
b	11.9934 ± 0.0004 Å
c	7.9901 ± 0.0004 Å
α	83.493 ± 0.003°
β	114.946 ± 0.003°
γ	101.598 ± 0.003°
Cell volume	715.59 ± 0.05 Å³
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	Cu
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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