Crystallography Open Database

Information card for entry 1545499

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Structure parameters

Chemical name	Ethyl 3-[3-amino-4-methylamino-<i>N</i>-(pyridin-2-yl)benzamido]propanoate
Formula	C18 H22 N4 O3
Calculated formula	C18 H22 N4 O3
SMILES	O=C(c1cc(N)c(NC)cc1)N(c1ncccc1)CCC(=O)OCC
Title of publication	Ethyl 3-[3-amino-4-methylamino-<i>N</i>-(pyridin-2-yl)benzamido]propanoate
Authors of publication	Wen, Gao-Ju; Wang, Ming-Xin; Gu, Lian-Shuai
Journal of publication	IUCrData
Year of publication	2017
Journal volume	2
Journal issue	2
Pages of publication	x161941
a	8.338 ± 0.0017 Å
b	10.435 ± 0.002 Å
c	10.885 ± 0.002 Å
α	102.95 ± 0.03°
β	97.94 ± 0.03°
γ	97.51 ± 0.03°
Cell volume	901.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1126
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.1603
Weighted residual factors for all reflections included in the refinement	0.192
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
193961 (current)	2017-03-05	cif/ hkl/ Adding structures of 1545499 via cif-deposit CGI script.	1545499.cif 1545499.hkl