Crystallography Open Database

Information card for entry 2023204

2023203 << 2023204 >> 2023205

Preview

Coordinates	2023204.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Ethyl 4-amino-3,5-difluorobenzoate
Formula	C9 H9 F2 N O2
Calculated formula	C9 H9 F2 N O2
SMILES	Fc1c(N)c(F)cc(C(=O)OCC)c1
Title of publication	Synthesis, molecular and crystal structures of 4-amino-3,5-difluorobenzonitrile, ethyl 4-amino-3,5-difluorobenzoate, and diethyl 4,4′-(diazene-1,2-diyl)bis(3,5-difluorobenzoate)
Authors of publication	Novikov, Egor M.; Guillen Campos, Jesus; Read de Alaniz, Javier; Fonari, Marina S.; Timofeeva, Tatiana V.
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2024
Journal volume	80
Journal issue	8
a	14.877 ± 0.003 Å
b	8.9995 ± 0.0018 Å
c	13.635 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1825.5 ± 0.7 Å³
Cell temperature	100.15 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0868
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.1176
Weighted residual factors for all reflections included in the refinement	0.1307
Goodness-of-fit parameter for all reflections included in the refinement	1.209
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
293488 (current)	2024-07-20	cif/ Adding structures of 2023203, 2023204, 2023205 via cif-deposit CGI script.	2023204.cif