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Information card for entry 2241361
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| Coordinates | 2241361.cif |
|---|---|
| Structure factors | 2241361.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | <i>cis</i>-2-Amino-1,2-diphenylethanol |
|---|---|
| Chemical name | <i>cis</i>-2-Amino-1,2-diphenylethanol |
| Formula | C14 H15 N O |
| Calculated formula | C14 H15 N O |
| SMILES | O[C@H]([C@H](N)c1ccccc1)c1ccccc1.O[C@@H]([C@@H](N)c1ccccc1)c1ccccc1 |
| Title of publication | Crystal structure of racemic <i>cis</i>-2-amino-1,2-diphenylethanol (ADE) |
| Authors of publication | Fujii, Isao |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | 1539 - 1541 |
| a | 16.7752 ± 0.0017 Å |
| b | 5.7573 ± 0.001 Å |
| c | 12.2887 ± 0.0013 Å |
| α | 90° |
| β | 105.68 ± 0.007° |
| γ | 90° |
| Cell volume | 1142.7 ± 0.3 Å3 |
| Cell temperature | 297 K |
| Ambient diffraction temperature | 297 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0422 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0999 |
| Weighted residual factors for all reflections included in the refinement | 0.1054 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241361.cif 2241361.hkl |
| 181914 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241361.cif 2241361.hkl |
| 170595 | 2015-11-29 | cif/ hkl/ Adding structures of 2241361 via cif-deposit CGI script. |
2241361.cif 2241361.hkl |
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Users of the data should acknowledge the original authors of the
structural data.