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Information card for entry 2241440
Preview
| Coordinates | 2241440.cif |
|---|---|
| Structure factors | 2241440.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>RS</i>)-(4-Chlorophenyl)(pyridin-2-yl)methanol |
|---|---|
| Formula | C12 H10 Cl N O |
| Calculated formula | C12 H10 Cl N O |
| SMILES | C(O)(c1ccc(Cl)cc1)c1ncccc1 |
| Title of publication | Crystal structure of (<i>RS</i>)-(4-chlorophenyl)(pyridin-2-yl)methanol |
| Authors of publication | Narayana, Badiadka; Sarojini, Balladka K.; Yathirajan, Hemmige S.; Rathore, Ravindranath; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 1 |
| Pages of publication | 69 - 72 |
| a | 8.4309 ± 0.0006 Å |
| b | 16.1488 ± 0.0011 Å |
| c | 8.6878 ± 0.0006 Å |
| α | 90° |
| β | 112.994 ± 0.002° |
| γ | 90° |
| Cell volume | 1088.85 ± 0.13 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0634 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.1079 |
| Weighted residual factors for all reflections included in the refinement | 0.1183 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2241440.cif 2241440.hkl |
| 181915 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/14. |
2241440.cif 2241440.hkl |
| 176655 | 2016-02-17 | cif/ Updating files of 2241440 Original log message: Adding full bibliography for 2241440.cif. |
2241440.cif 2241440.hkl |
| 176602 | 2016-02-17 | cif/ Updating files of 2241440 Original log message: Adding full bibliography for 2241440.cif. |
2241440.cif 2241440.hkl |
| 171651 | 2015-12-20 | cif/ hkl/ Adding structures of 2241440 via cif-deposit CGI script. |
2241440.cif 2241440.hkl |
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