Crystallography Open Database

Information card for entry 7240978

Preview

Coordinates	7240978.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-amino-5-chloro-2-ethoxybenzoic acid
Formula	C9 H10 Cl N O3
Calculated formula	C9 H10 Cl N O3
SMILES	Clc1c(cc(OCC)c(c1)C(=O)O)N
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	9.7014 ± 0.0012 Å
b	14.9141 ± 0.0012 Å
c	6.9582 ± 0.0009 Å
α	90°
β	109.984 ± 0.014°
γ	90°
Cell volume	946.1 ± 0.2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.1111
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.1487
Weighted residual factors for all reflections included in the refinement	0.19
Goodness-of-fit parameter for all reflections included in the refinement	0.958
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.	7240978.cif