Crystallography Open Database

Information card for entry 1513440

Preview

Coordinates	1513440.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N,N-dimethyl-4-(6-methylmorpholin-3-yl)aniline
Formula	C13 H20 N2 O
Calculated formula	C13 H20 N2 O
SMILES	O1[C@H](CN[C@H](c2ccc(N(C)C)cc2)C1)C.O1[C@@H](CN[C@@H](c2ccc(N(C)C)cc2)C1)C
Title of publication	SnAP Reagents for the Synthesis of Piperazines and Morpholines.
Authors of publication	Luescher, Michael U.; Vo, Cam-Van T; Bode, Jeffrey W.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	4
Pages of publication	1236 - 1239
a	9.62 ± 0.002 Å
b	6.3559 ± 0.0012 Å
c	20.787 ± 0.004 Å
α	90°
β	107.642 ± 0.008°
γ	90°
Cell volume	1211.2 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100.15 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	0.078
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1239
Weighted residual factors for all reflections included in the refinement	0.1382
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513440.cif
104572	2014-03-11	cif/ Adding structures of 1513440 via cif-deposit CGI script.	1513440.cif