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Information card for entry 4511822
Preview
| Coordinates | 4511822.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C7 H17 N O5 |
|---|---|
| Calculated formula | C7 H17 N O5 |
| SMILES | OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNC |
| Title of publication | “Predicting” Crystal Forms of Pharmaceuticals Using Hydrogen Bond Propensities: Two Test Cases |
| Authors of publication | Nauha, Elisa; Bernstein, Joel |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 9 |
| Pages of publication | 4364 |
| a | 4.819 ± 0.006 Å |
| b | 5.131 ± 0.006 Å |
| c | 9.627 ± 0.011 Å |
| α | 104.662 ± 0.013° |
| β | 93.985 ± 0.014° |
| γ | 92.586 ± 0.014° |
| Cell volume | 229.2 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0365 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.0922 |
| Weighted residual factors for all reflections included in the refinement | 0.0984 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.108 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4511822.cif |
| 179665 | 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 4/51/18. |
4511822.cif |
| 122860 | 2014-09-06 | cif/ Updating files of 4511819, 4511820, 4511821, 4511822 Original log message: Adding full bibliography for 4511819--4511822.cif. |
4511822.cif |
| 122366 | 2014-08-22 | cif/ Adding structures of 4511819, 4511820, 4511821, 4511822 via cif-deposit CGI script. |
4511822.cif |
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Users of the data should acknowledge the original authors of the
structural data.