Crystallography Open Database

Information card for entry 8105030

Preview

Coordinates	8105030.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H39 N O5
Calculated formula	C23 H39 N O5
SMILES	OCC(/[NH+]=C/c1c([O-])cc(OCCCCCCCCCCCC)cc1)(CO)CO
Title of publication	Crystal structure of 2-[(1E)-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminiumyl}methyl]-5-(dodecyloxy)benzen-1-olate, C23H39NO5
Authors of publication	Lee, See Mun; Lo, Kong Mun; Tiekink, Edward R.T.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	235
Journal issue	1
Pages of publication	101 - 103
a	26.1698 ± 0.0004 Å
b	9.4863 ± 0.0002 Å
c	9.0929 ± 0.0002 Å
α	90°
β	97.376 ± 0.002°
γ	90°
Cell volume	2238.67 ± 0.08 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0624
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1506
Weighted residual factors for all reflections included in the refinement	0.158
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274342 (current)	2022-04-05	cif/ Adding structures of 8105030 via cif-deposit CGI script.	8105030.cif