Crystallography Open Database

Information card for entry 2312412

Preview

Coordinates	2312412.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Methyl 4-{2,2-dichloro-1-[(<i>E</i>)-(4-methylphenyl)diazenyl]ethenyl}benzoate
Formula	C17 H14 Cl2 N2 O2
Calculated formula	C17 H14 Cl2 N2 O2
SMILES	ClC(=C(/N=N/c1ccc(cc1)C)c1ccc(cc1)C(=O)OC)Cl
Title of publication	Crystal structures and Hirshfeld surface analyses of methyl 4-{2,2-di-chloro-1-[(<i>E</i>)-phenyl-diazen-yl]eth-enyl}benzoate, methyl 4-{2,2-di-chloro-1-[(<i>E</i>)-(4-methyl-phen-yl)diazen-yl]ethen-yl}benzoate and methyl 4-{2,2-di-chloro-1-[(<i>E</i>)-(3,4-di-methyl-phen-yl)diazen-yl]ethen-yl}benzoate.
Authors of publication	Shikhaliyev, Namiq Q.; İbrahimova, Shafiga A; Atakishiyeva, Gulnar T.; Ahmedova, Nigar E.; Babayeva, Gulnara V.; Khrustalev, Victor N.; Atioğlu, Zeliha; Akkurt, Mehmet; Bhattarai, Ajaya
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2024
Journal volume	80
Journal issue	Pt 2
Pages of publication	184 - 190
a	15.6177 ± 0.0002 Å
b	8.47502 ± 0.00011 Å
c	13.10365 ± 0.00017 Å
α	90°
β	109.656 ± 0.0015°
γ	90°
Cell volume	1633.34 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.04
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.1057
Weighted residual factors for all reflections included in the refinement	0.1082
Goodness-of-fit parameter for all reflections included in the refinement	1.129
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
290318 (current)	2024-03-05	cif/ Adding structures of 2312411, 2312412, 2312413 via cif-deposit CGI script.	2312412.cif