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Information card for entry 2237428
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| Coordinates | 2237428.cif |
|---|---|
| Structure factors | 2237428.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-(2-Hydroxy-2-phenylethyl)-1-methylcyclopropan-1-ol |
|---|---|
| Formula | C12 H16 O2 |
| Calculated formula | C12 H16 O2 |
| SMILES | O[C@@H](c1ccccc1)C[C@@H]1[C@@](O)(C1)C.O[C@H](c1ccccc1)C[C@H]1[C@](O)(C1)C |
| Title of publication | 2-(2-Hydroxy-2-phenylethyl)-1-methylcyclopropan-1-ol |
| Authors of publication | Mao, Hui; Tu, Ya-Wei; Li, Shi-Kun; Wang, Xiao-Juan; Wang, Peng-Peng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | o189 |
| a | 9.17 ± 0.0008 Å |
| b | 10.3863 ± 0.001 Å |
| c | 11.9412 ± 0.0011 Å |
| α | 98.133 ± 0.007° |
| β | 90.854 ± 0.006° |
| γ | 91.841 ± 0.007° |
| Cell volume | 1125.07 ± 0.18 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1497 |
| Residual factor for significantly intense reflections | 0.0695 |
| Weighted residual factors for significantly intense reflections | 0.2026 |
| Weighted residual factors for all reflections included in the refinement | 0.2487 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| 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. |
2237428.cif 2237428.hkl |
| 181296 | 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 2/23/74. |
2237428.cif 2237428.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. |
2237428.cif 2237428.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. | 2237428.cif 2237428.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237428.cif 2237428.hkl |
| 75452 | 2013-03-09 | cif/ Adding structures of 2237428 via cif-deposit CGI script. |
2237428.cif |
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Users of the data should acknowledge the original authors of the
structural data.