Crystallography Open Database

Information card for entry 7240977

Preview

Coordinates	7240977.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-amino-3-hydroxybenzoic acid
Formula	C7 H7 N O3
Calculated formula	C7 H7 N O3
SMILES	Oc1cc(C(=O)O)ccc1N
Title of publication	Can solvated intermediates inform us about nucleation pathways? The case of β-pABA
Authors of publication	Cruz-Cabeza, A. J.; Taylor, E.; Sugden, I. J.; Bowskill, D. H.; Wright, S. E.; Abdullahi, H.; Tulegenov, D.; Sadiq, G.; Davey, R. J.
Journal of publication	CrystEngComm
Year of publication	2020
a	11.6926 ± 0.0009 Å
b	8.1121 ± 0.0007 Å
c	14.1796 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1344.96 ± 0.18 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0808
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1292
Weighted residual factors for all reflections included in the refinement	0.1562
Goodness-of-fit parameter for all reflections included in the refinement	0.928
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
254819 (current)	2020-08-05	cif/ Adding structures of 7240977, 7240978, 7240979, 7240980, 7240981, 7240982, 7240983, 7240984, 7240985, 7240986, 7240987, 7240988, 7240989 via cif-deposit CGI script.	7240977.cif