Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4109364
Preview
| Coordinates | 4109364.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H22 Cl4 O7 S2 |
|---|---|
| Calculated formula | C26 H22 Cl4 O7 S2 |
| SMILES | Clc1c(S(=O)(=O)Oc2cc([C@@](O)([C@H]3C=CCCC3)C)cc(OS(=O)(=O)c3c(Cl)ccc(Cl)c3)c2)cc(Cl)cc1.Clc1c(S(=O)(=O)Oc2cc([C@](O)([C@@H]3C=CCCC3)C)cc(OS(=O)(=O)c3c(Cl)ccc(Cl)c3)c2)cc(Cl)cc1 |
| Title of publication | Highly Diastereoselective Synthesis of Homoallylic Alcohols Bearing Adjacent Quaternary Centers Using Substituted Allylic Zinc Reagents |
| Authors of publication | Hongjun Ren; Guillaume Dunet; Peter Mayer; Paul Knochel |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 5376 - 5377 |
| a | 11.8124 ± 0.0003 Å |
| b | 15.508 ± 0.0004 Å |
| c | 15.4175 ± 0.0003 Å |
| α | 90° |
| β | 99.9183 ± 0.0015° |
| γ | 90° |
| Cell volume | 2782.07 ± 0.12 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0782 |
| Residual factor for significantly intense reflections | 0.0612 |
| Weighted residual factors for significantly intense reflections | 0.142 |
| Weighted residual factors for all reflections included in the refinement | 0.15 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.128 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4109364.cif |
| 178839 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/93. |
4109364.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109364.cif |
| 58130 | 2012-05-25 | cif/ Adding structures of 4109364 via cif-deposit CGI script. |
4109364.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.