Crystallography Open Database

Information card for entry 2312399

Preview

Coordinates	2312399.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(<i>E</i>)-<i>N</i>,<i>N</i>-Diethyl-4-{[(4-methoxyphenyl)imino]methyl}aniline
Formula	C18 H22 N2 O
Calculated formula	C18 H22 N2 O
SMILES	O(c1ccc(/N=C/c2ccc(N(CC)CC)cc2)cc1)C
Title of publication	(<i>E</i>)-<i>N</i>,<i>N</i>-Diethyl-4-{[(4-meth-oxy-phen-yl)imino]-meth-yl}aniline: crystal structure, Hirshfeld surface analysis and energy framework.
Authors of publication	Subashini, A.; Kumaravel, R.; Tharmalingam, B.; Ramamurthi, K.; Crochet, Aurélien; Stoeckli-Evans, Helen
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2024
Journal volume	80
Journal issue	Pt 2
Pages of publication	201 - 206
a	8.383 ± 0.0007 Å
b	9.2872 ± 0.0007 Å
c	11.2981 ± 0.0009 Å
α	78.991 ± 0.006°
β	71.009 ± 0.006°
γ	74.174 ± 0.006°
Cell volume	795.14 ± 0.12 Å³
Cell temperature	250 ± 2 K
Ambient diffraction temperature	250 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0496
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0924
Weighted residual factors for all reflections included in the refinement	0.0999
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
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
290312 (current)	2024-03-05	cif/ Adding structures of 2312399 via cif-deposit CGI script.	2312399.cif