Crystallography Open Database

Information card for entry 2021169

2021168 << 2021169 >> 2021170

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Structure parameters

Chemical name	Bis{(<i>S</i>)-(+)-<i>N</i>-[2-(2,6-dimethylphenoxy)ethyl]-1-hydroxypropan-2-aminium} succinate
Formula	C30 H48 N2 O8
Calculated formula	C30 H48 N2 O8
SMILES	c1(cccc(c1OCC[NH2+][C@@H](C)CO)C)C.c1(cccc(c1OCC[NH2+][C@@H](C)CO)C)C.C(=O)(CCC(=O)[O-])[O-]
Title of publication	Supramolecular architectures of succinates of 1-hydroxypropan-2-aminium derivatives
Authors of publication	Żesławska, Ewa; Nitek, Wojciech; Marona, Henryk; Waszkielewicz, Anna M.
Journal of publication	Acta Crystallographica Section C
Year of publication	2018
Journal volume	74
Journal issue	7
a	11.1942 ± 0.0001 Å
b	8.6142 ± 0.0001 Å
c	31.6661 ± 0.0002 Å
α	90°
β	93.082 ± 0.001°
γ	90°
Cell volume	3049.12 ± 0.05 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 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	0.0323
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0818
Weighted residual factors for all reflections included in the refinement	0.0826
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
208530 (current)	2018-06-19	cif/ hkl/ Adding structures of 2021168, 2021169 via cif-deposit CGI script.	2021169.cif 2021169.hkl