Crystallography Open Database

Information card for entry 2023239

2023238 << 2023239 >> 2023240

Preview

Coordinates	2023239.cif
Original IUCr paper	HTML

Structure parameters

Common name	1,3-Bis(acetoxymethyl)-5-{[(4,6-dimethylpyridin-2-yl)amino]methyl}-2,4,6-triethylbenzene
Chemical name	{3-[(Acetyloxy)methyl]-5-{[(4,6-dimethylpyridin-2-yl)amino]methyl}-2,4,6-triethylphenyl}methyl acetate
Formula	C26 H36 N2 O4
Calculated formula	C26 H36 N2 O4
SMILES	O(Cc1c(c(c(c(c1CC)COC(=O)C)CC)CNc1nc(cc(c1)C)C)CC)C(=O)C
Title of publication	Synthesis and crystal structure of 1,3-bis(acetoxymethyl)-5-{[(4,6-dimethylpyridin-2-yl)amino]methyl}-2,4,6-triethylbenzene
Authors of publication	Stapf, Manuel; Miyyapuram, Venugopal Rao; Seichter, Wilhelm; Mazik, Monika
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2024
Journal volume	80
Journal issue	9
a	12.5184 ± 0.0004 Å
b	9.1855 ± 0.0002 Å
c	22.1339 ± 0.0006 Å
α	90°
β	105.133 ± 0.0015°
γ	90°
Cell volume	2456.87 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0601
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1087
Weighted residual factors for all reflections included in the refinement	0.12
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
294163 (current)	2024-08-17	cif/ Adding structures of 2023239 via cif-deposit CGI script.	2023239.cif