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Information card for entry 7220630
Preview
| Coordinates | 7220630.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C7 H7 N O3 |
|---|---|
| Calculated formula | C7 H7 N O3 |
| SMILES | Oc1c(C(=O)[O-])cccc1[NH3+] |
| Title of publication | Influence of isomerism on recrystallization and cocrystallization induced by CO2as an antisolvent |
| Authors of publication | Harscoat-Schiavo, C.; Neurohr, C.; Lecomte, S.; Marchivie, M.; Subra-Paternault, P. |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 29 |
| Pages of publication | 5410 |
| a | 10.2375 ± 0.0009 Å |
| b | 4.5168 ± 0.0005 Å |
| c | 14.7924 ± 0.0013 Å |
| α | 90° |
| β | 107.394 ± 0.008° |
| γ | 90° |
| Cell volume | 652.73 ± 0.11 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 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 | 0.102 |
| Residual factor for significantly intense reflections | 0.0699 |
| Weighted residual factors for significantly intense reflections | 0.1718 |
| Weighted residual factors for all reflections included in the refinement | 0.23 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7220630.cif |
| 153118 | 2015-08-08 | cif/ Updating files of 7220630 Original log message: Adding full bibliography for 7220630.cif. |
7220630.cif |
| 137679 | 2015-06-03 | cif/ Adding structures of 7220630 via cif-deposit CGI script. |
7220630.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.