Crystallography Open Database

Information card for entry 7240987

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Structure parameters

Chemical name	4-amino-3-methylbenzoic acid
Formula	C8 H9 N O2
Calculated formula	C8 H9 N O2
SMILES	OC(=O)c1cc(c(N)cc1)C
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	10.7033 ± 0.0004 Å
b	8.728 ± 0.0003 Å
c	16.1405 ± 0.0007 Å
α	90°
β	95.802 ± 0.004°
γ	90°
Cell volume	1500.1 ± 0.1 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150.01 ± 0.1 K
Number of distinct elements	4
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	0.0748
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1278
Weighted residual factors for all reflections included in the refinement	0.1437
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7240987.cif
292638	2024-06-28	cif/7: Fixing Z values and formulae	7240987.cif
254819	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.	7240987.cif