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Information card for entry 4510371
Preview
| Coordinates | 4510371.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-(4-(benzo[d]isoxazole-3-yl)piperazin-1-yl)-2,2-dimethylpropanoic acid |
|---|---|
| Formula | C16 H21 N3 O3 |
| Calculated formula | C16 H21 N3 O3 |
| SMILES | c1(c2ccccc2on1)N1CCN(CC1)CC(C(=O)O)(C)C |
| Title of publication | Contrasting Polymorphism of Related Small Molecule Drugs Correlated and Guided by the Computed Crystal Energy Landscape |
| Authors of publication | Braun, Doris E.; McMahon, Jennifer A.; Koztecki, Lien H.; Price, Sarah L.; Reutzel-Edens, Susan M. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 4 |
| Pages of publication | 2056 |
| a | 14.0905 ± 0.0003 Å |
| b | 6.2506 ± 0.0001 Å |
| c | 17.017 ± 0.0003 Å |
| α | 90° |
| β | 91.321 ± 0.001° |
| γ | 90° |
| Cell volume | 1498.36 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0454 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.1061 |
| Weighted residual factors for all reflections included in the refinement | 0.1103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4510371.cif |
| 179650 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/03. |
4510371.cif |
| 109065 | 2014-04-07 | cif/ Adding structures of 4510371, 4510372, 4510373 via cif-deposit CGI script. |
4510371.cif |
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Users of the data should acknowledge the original authors of the
structural data.