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Information card for entry 7240981
Preview
| Coordinates | 7240981.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 4-amino-3-chlorobenzoic acid |
|---|---|
| Formula | C7 H6 Cl N O2 |
| Calculated formula | C7 H6 Cl N O2 |
| SMILES | Clc1cc(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 | 3.7229 ± 0.0003 Å |
| b | 11.1634 ± 0.0008 Å |
| c | 16.9454 ± 0.0011 Å |
| α | 90° |
| β | 95.218 ± 0.007° |
| γ | 90° |
| Cell volume | 701.34 ± 0.09 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 | 0.0607 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.0912 |
| Weighted residual factors for all reflections included in the refinement | 0.1027 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| 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. |
7240981.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. |
7240981.cif |
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Users of the data should acknowledge the original authors of the
structural data.