Crystallography Open Database

Information card for entry 7109660

Preview

Coordinates	7109660.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H19 N3 O4
Calculated formula	C14 H19 N3 O4
SMILES	O(C(=O)C1(Cc2c(nc(nc2C1)N(C)C)C)C(=O)OC)C
Title of publication	The iron-catalyzed construction of 2-aminopyrimidines from alkynenitriles and cyanamides
Authors of publication	Timothy K. Lane; Minh H. Nguyen; Brendan R. D'Souza; Nathan A. Spahn; Janis Louie
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	7735
a	7.8233 ± 0.0002 Å
b	20.9085 ± 0.0008 Å
c	9.5272 ± 0.0003 Å
α	90°
β	113.284 ± 0.002°
γ	90°
Cell volume	1431.48 ± 0.08 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0786
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1276
Weighted residual factors for all reflections included in the refinement	0.1456
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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