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Information card for entry 2225881
Preview
| Coordinates | 2225881.cif |
|---|---|
| Structure factors | 2225881.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-(1-Hydroxy-2-phenylprop-2-en-1-yl)phenol |
|---|---|
| Formula | C15 H14 O2 |
| Calculated formula | C15 H14 O2 |
| SMILES | Oc1cccc(c1)C(C(=C)c1ccccc1)O |
| Title of publication | 3-(1-Hydroxy-2-phenylprop-2-en-1-yl)phenol |
| Authors of publication | Caracelli, Ignez; Zukerman-Schpector, Julio; Singh, Fateh V.; Stefani, Hélio A.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 5 |
| Pages of publication | o1033 |
| a | 9.1301 ± 0.0002 Å |
| b | 10.2026 ± 0.0002 Å |
| c | 24.8379 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2313.67 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.042 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.081 |
| Weighted residual factors for all reflections included in the refinement | 0.084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.15 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2225881.cif 2225881.hkl |
| 181179 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/58. |
2225881.cif 2225881.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2225881.cif 2225881.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2225881.cif 2225881.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2225881.cif 2225881.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2225881.cif 2225881.hkl |
| 1208 | 2010-06-08 | hkl/2/ Adding Fobs data for the most recent Acta Cryst. deposition. |
2225881.cif 2225881.hkl |
| 1197 | 2010-06-06 | cif/2/ Adding data from the Acta-Cryst-E-2010_05 processing directory. |
2225881.cif |
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Users of the data should acknowledge the original authors of the
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