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Information card for entry 8102689
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| Coordinates | 8102689.cif |
|---|---|
| External links | PubChem |
| Chemical name | (2S,3S)-3-(1-Adamantyl)-3-aminopropane-1,2-diol hydrochloride monohydrate, C~13~H~24~ClNO~2~ H~2~O |
|---|---|
| Formula | C13 H26 Cl N O3 |
| Calculated formula | C13 H26 Cl N O3 |
| SMILES | [Cl-].OC[C@@H](O)[C@@H]([NH3+])C12CC3CC(C1)CC(C2)C3.O |
| Title of publication | Crystal structure of (2S,3S)-3-(1-adamantyl)-3-aminopropane-1,2-diol hydrochloride monohydrate, [C13H24NO2]Cl · H2O |
| Authors of publication | Wolfgang Frey; Alevtina Baskakova; Volker Jäger |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2010 |
| Journal volume | 225 |
| Journal issue | 2 |
| Pages of publication | 247 |
| a | 6.532 ± 0.002 Å |
| b | 6.746 ± 0.0017 Å |
| c | 32.69 ± 0.009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1440.5 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.112 |
| Residual factor for significantly intense reflections | 0.0764 |
| Weighted residual factors for significantly intense reflections | 0.1712 |
| Weighted residual factors for all reflections included in the refinement | 0.1867 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8102689.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102689.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102689.cif |
| 13428 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102689 via cif-deposit CGI script. |
8102689.cif |
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Users of the data should acknowledge the original authors of the
structural data.