Crystallography Open Database

Information card for entry 8105013

Preview

Coordinates	8105013.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H26 N2 O5
Calculated formula	C21 H26 N2 O5
SMILES	O(CC)c1cccc(c1[O-])/C=[NH+]/C[C@@H](O)C/N=C/c1cccc(OCC)c1O
Title of publication	Crystal structure of 2-ethoxy-6-((E)-((3-(((E)-3-ethoxy-2-hydroxybenzylidene)amino)-2-hydroxypropyl)iminio)methyl)phenolate, C21H26N2O5
Authors of publication	Wenhui, Su; Dayong, Tian; Zhichao, Yu; Liguo, Yang; Yongsheng, Niu
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	235
Journal issue	1
Pages of publication	53 - 54
a	19.779 ± 0.009 Å
b	5.332 ± 0.002 Å
c	18.945 ± 0.008 Å
α	90°
β	94.572 ± 0.006°
γ	90°
Cell volume	1991.6 ± 1.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.069
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.1017
Weighted residual factors for all reflections included in the refinement	0.1179
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
274315 (current)	2022-04-04	cif/ Adding structures of 8105013 via cif-deposit CGI script.	8105013.cif