Crystallography Open Database

Information card for entry 2311113

Preview

Coordinates	2311113.cif
Original IUCr paper	HTML

Structure parameters

Common name	<i>N</i>-[3-(Dimethylamino)propyl]-<i>N</i>'-(2-hydroxy-5-methylphenyl)oxamide
Chemical name	<i>N</i>-[3-(Dimethylamino)propyl]-<i>N</i>'-(2-hydroxy-5- methylphenyl)ethanediamide
Formula	C14 H21 N3 O3
Calculated formula	C14 H21 N3 O3
SMILES	Oc1c(NC(=O)C(=O)NCCCN(C)C)cc(cc1)C
Title of publication	N-[3-(Dimethyl-amino)-prop-yl]-N'-(2-hy-droxy-5-methyl-phen-yl)oxamide.
Authors of publication	Zheng, Yong-Jun; Zheng, Kang; Wu, Zhi-Yong; Li, Yantuan
Journal of publication	Acta crystallographica. Section E, Structure reports online
Year of publication	2012
Journal volume	68
Journal issue	Pt 3
Pages of publication	o895
a	11.542 ± 0.002 Å
b	10.304 ± 0.002 Å
c	13.86 ± 0.003 Å
α	90°
β	109.16 ± 0.03°
γ	90°
Cell volume	1557 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0779
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1336
Weighted residual factors for all reflections included in the refinement	0.1508
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
245585 (current)	2019-12-25	cif/ Adding structures of 2311113 via cif-deposit CGI script.	2311113.cif