Crystallography Open Database

Information card for entry 2023581

2023580 << 2023581 >> 2023582

Preview

Coordinates	2023581.cif
Original IUCr paper	HTML

Structure parameters

Common name	5-[(4-Fluorobenzyl)amino]isophthalic acid
Chemical name	5-{[(4-Fluorophenyl)methyl]amino}benzene-1,3-dicarboxylic acid
Formula	C15 H12 F N O4
Calculated formula	C15 H12 F N O4
Title of publication	Synthesis and structure of 5-[(4-fluorobenzyl)amino]isophthalic acid featuring O—H...O and N—H...π interactions
Authors of publication	Gurbanov, Atash V.; Akkurt, Mehmet; Karmakar, Anirban; Manahelohe, Gizachew Mulugeta
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2026
Journal volume	82
Journal issue	10
Pages of publication	1201 - 1204
a	8.4674 ± 0.0009 Å
b	9.2193 ± 0.0011 Å
c	9.2749 ± 0.0011 Å
α	102.838 ± 0.004°
β	96.181 ± 0.004°
γ	108.027 ± 0.004°
Cell volume	659.01 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0564
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.1022
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
306930 (current)	2026-09-30	cif/ Adding structures of 2023581 via cif-deposit CGI script.	2023581.cif