Crystallography Open Database

Information card for entry 1549584

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Structure parameters

Chemical name	Ethyl 5-(4-methylphenyl)-2,4,5,7-tetraazatricyclo[6.4.0.0^2,6^]dodeca-1(8),3,6,9,11-pentaene-3-carboxylate
Formula	C18 H16 N4 O2
Calculated formula	C18 H16 N4 O2
SMILES	O=C(OCC)c1nn(c2nc3c(n12)cccc3)c1ccc(cc1)C
Title of publication	Ethyl 5-(4-methylphenyl)-2,4,5,7-tetraazatricyclo[6.4.0.0^2,6^]dodeca-1(8),3,6,9,11-pentaene-3-carboxylate
Authors of publication	Moussaif, Ahmed; Ramli, Youssef; El Ghayati, Lhoussaine; Essassi, El Mokhtar; Mague, Joel T.
Journal of publication	IUCrData
Year of publication	2018
Journal volume	3
Journal issue	6
Pages of publication	x180892
a	9.2366 ± 0.0011 Å
b	10.2045 ± 0.0012 Å
c	16.1922 ± 0.0018 Å
α	90°
β	92.144 ± 0.002°
γ	90°
Cell volume	1525.1 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0539
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1204
Weighted residual factors for all reflections included in the refinement	0.1255
Goodness-of-fit parameter for all reflections included in the refinement	1.103
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
208583 (current)	2018-06-21	cif/ hkl/ Adding structures of 1549584 via cif-deposit CGI script.	1549584.cif 1549584.hkl