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Information card for entry 4113089
Preview
| Coordinates | 4113089.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H14 O2 |
|---|---|
| Calculated formula | C11 H14 O2 |
| SMILES | c1(ccccc1)[C@@H]1[C@@H]([C@@H](CC)O)O1 |
| Title of publication | Highly Enantio- and Diastereoselective One-Pot Synthesis of Acyclic Epoxy Alcohols with Three Contiguous Stereocenters |
| Authors of publication | Alice E. Lurain; Aaron Maestri; Ann Rowley Kelly; Patrick J. Carroll; Patrick J. Walsh |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2004 |
| Journal volume | 126 |
| Pages of publication | 13608 - 13609 |
| a | 8.8433 ± 0.0009 Å |
| b | 19.2251 ± 0.0019 Å |
| c | 5.7426 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 976.32 ± 0.16 Å3 |
| Cell temperature | 143 ± 1 K |
| Ambient diffraction temperature | 143 ± 1 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 | 0.0302 |
| Residual factor for significantly intense reflections | 0.0292 |
| Weighted residual factors for significantly intense reflections | 0.0718 |
| Weighted residual factors for all reflections included in the refinement | 0.0728 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.12 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4113089.cif |
| 178901 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/30. |
4113089.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113089.cif |
| 65509 | 2012-09-05 | cif/ Adding structures of 4113089 via cif-deposit CGI script. |
4113089.cif |
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Users of the data should acknowledge the original authors of the
structural data.