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Information card for entry 4024541
Preview
| Coordinates | 4024541.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1-cyclohexyl-2-methylpentane-1.3-diol |
|---|---|
| Formula | C12 H24 O2 |
| Calculated formula | C12 H24 O2 |
| SMILES | [C@@H](C1CCCCC1)([C@H](C)[C@@H](CC)O)O.[C@H](C1CCCCC1)([C@@H](C)[C@H](CC)O)O |
| Title of publication | Toward Asymmetric Aldol-Tishchenko Reactions with Enolizable Aldehydes: Access to Defined Configured Stereotriads, Tetrads, and Stereopentads |
| Authors of publication | Kerstin Rohr; Robert Herre; Rainer Mahrwald |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 3744 - 3749 |
| a | 5.0705 ± 0.0008 Å |
| b | 10.9552 ± 0.0013 Å |
| c | 21.325 ± 0.004 Å |
| α | 90° |
| β | 92.876 ± 0.014° |
| γ | 90° |
| Cell volume | 1183.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0564 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.0815 |
| Weighted residual factors for all reflections included in the refinement | 0.086 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.94 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178424 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/45. |
4024541.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024541.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024541.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4024541.cif |
| 948 | 2010-01-19 | cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition. |
4024541.cif |
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