Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4103215
Preview
| Coordinates | 4103215.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H31 N O3 S |
|---|---|
| Calculated formula | C26 H31 N O3 S |
| SMILES | C([C@@H]([C@H](C(C)C)O)c1ccccc1)N(Cc1ccccc1)S(=O)(=O)c1ccc(cc1)C.C([C@H]([C@@H](C(C)C)O)c1ccccc1)N(Cc1ccccc1)S(=O)(=O)c1ccc(cc1)C |
| Title of publication | Stereoselective Synthesis of β-Hydroxy Enamines, Aminocyclopropanes, and 1,3-Amino Alcohols via Asymmetric Catalysis |
| Authors of publication | Petr Valenta; Patrick J. Carroll; Patrick J. Walsh |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 14179 - 14190 |
| a | 37.27 ± 0.003 Å |
| b | 7.0743 ± 0.0006 Å |
| c | 18.1981 ± 0.0017 Å |
| α | 90° |
| β | 93.537 ± 0.002° |
| γ | 90° |
| Cell volume | 4789 ± 0.7 Å3 |
| Cell temperature | 143 ± 1 K |
| Ambient diffraction temperature | 143 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0578 |
| Residual factor for significantly intense reflections | 0.0455 |
| Weighted residual factors for significantly intense reflections | 0.1111 |
| Weighted residual factors for all reflections included in the refinement | 0.121 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| 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. |
4103215.cif |
| 178778 | 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 4/10/32. |
4103215.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103215.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103215.cif |
| 26173 | 2011-09-19 | ../uploads/cif-deposit/cod/cif Adding structures of 4103215 via cif-deposit CGI script. |
4103215.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.