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Information card for entry 2239841
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| Coordinates | 2239841.cif |
|---|---|
| Structure factors | 2239841.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Phenyl(pyridin-2-yl)methanol |
|---|---|
| Formula | C12 H11 N O |
| Calculated formula | C12 H11 N O |
| SMILES | n1ccccc1C(O)c1ccccc1 |
| Title of publication | Crystal structure of phenyl(pyridin-2-yl)methanol |
| Authors of publication | Kim, Haneol; Kang, Sung Kwon |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | o947 |
| a | 7.4385 ± 0.0008 Å |
| b | 14.3429 ± 0.0016 Å |
| c | 9.2255 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 984.27 ± 0.19 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0861 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for all reflections included in the refinement | 0.084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.808 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239841.cif 2239841.hkl |
| 181898 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/98. |
2239841.cif 2239841.hkl |
| 181317 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/98. |
2239841.cif 2239841.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239841.cif 2239841.hkl |
| 121823 | 2014-08-10 | cif/ hkl/ Adding structures of 2239841 via cif-deposit CGI script. |
2239841.cif 2239841.hkl |
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Users of the data should acknowledge the original authors of the
structural data.