Crystallography Open Database

Information card for entry 1544777

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Structure parameters

Chemical name	Ethyl (2<i>E</i>)-3-dimethylamino-2-(5-methyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-7-yl)prop-2-enoate
Formula	C13 H17 N5 O2
Calculated formula	C13 H17 N5 O2
SMILES	O=C(OCC)C(=C\N(C)C)\c1n2ncnc2nc(c1)C
Title of publication	Ethyl (2<i>E</i>)-3-dimethylamino-2-(5-methyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-7-yl)prop-2-enoate
Authors of publication	Lahmidi, Sanae; Sebbar, Nada Kheira; Harmaoui, Abdallah; Ouzidan, Younes; Essassi, El Mokhtar; Mague, Joel T.
Journal of publication	IUCrData
Year of publication	2016
Journal volume	1
Journal issue	12
Pages of publication	x161946
a	7.1482 ± 0.0015 Å
b	10.306 ± 0.002 Å
c	19.705 ± 0.004 Å
α	90°
β	99.711 ± 0.003°
γ	90°
Cell volume	1430.9 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0794
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1361
Weighted residual factors for all reflections included in the refinement	0.1452
Goodness-of-fit parameter for all reflections included in the refinement	0.868
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
189106 (current)	2016-12-14	cif/ hkl/ Adding structures of 1544777 via cif-deposit CGI script.	1544777.cif 1544777.hkl