Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4104544
Preview
| Coordinates | 4104544.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H41 N O4 |
|---|---|
| Calculated formula | C23 H41 N O4 |
| SMILES | O[C@@H](C(=C\CCCC)/C1CCCCC1)[C@H]1N(C(OC1)(C)C)C(=O)OC(C)(C)C |
| Title of publication | One-Pot Multicomponent Coupling Methods for the Synthesis of Diastereo- and Enantioenriched (Z)-Trisubstituted Allylic Alcohols |
| Authors of publication | Michael H. Kerrigan; Sang-Jin Jeon; Young K. Chen; Luca Salvi; Patrick J. Carroll; Patrick J. Walsh |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 8434 - 8445 |
| a | 6.1776 ± 0.0007 Å |
| b | 10.4112 ± 0.0012 Å |
| c | 18.857 ± 0.002 Å |
| α | 90° |
| β | 92.794 ± 0.003° |
| γ | 90° |
| Cell volume | 1211.4 ± 0.2 Å3 |
| Cell temperature | 143 ± 1 K |
| Ambient diffraction temperature | 143 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0639 |
| Residual factor for significantly intense reflections | 0.0342 |
| Weighted residual factors for significantly intense reflections | 0.0661 |
| Weighted residual factors for all reflections included in the refinement | 0.0787 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.909 |
| Diffraction radiation wavelength | 0.71069 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. |
4104544.cif |
| 178791 | 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 4/10/45. |
4104544.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104544.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104544.cif |
| 29569 | 2011-11-04 | ../uploads/cif-deposit/cod/cif Adding structures of 4104544 via cif-deposit CGI script. |
4104544.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.