Crystallography Open Database

Information card for entry 2106651

Preview

Coordinates	2106651.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-(Diethylamino)-N-(2,6-dimethylphenyl)-acetamide
Formula	C14 H22 N2 O
Calculated formula	C14 H22 N2 O
SMILES	N(CC(=O)Nc1c(cccc1C)C)(CC)CC
Title of publication	Charge density and optical properties of multicomponent crystals containing active pharmaceutical ingredients or their analogues
Authors of publication	Gryl, Marlena
Journal of publication	Acta Crystallographica Section B
Year of publication	2015
Journal volume	71
Journal issue	4
Pages of publication	392 - 405
a	12.8666 ± 0.0001 Å
b	13.6966 ± 0.0001 Å
c	16.2049 ± 0.0001 Å
α	90°
β	100.686 ± 0.001°
γ	90°
Cell volume	2806.24 ± 0.04 Å³
Cell temperature	112 ± 4 K
Ambient diffraction temperature	112 ± 4 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.068
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1114
Weighted residual factors for all reflections included in the refinement	0.1186
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
152532 (current)	2015-07-25	cif/ hkl/ Adding structures of 2106651 via cif-deposit CGI script.	2106651.cif