Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4105996
Preview
| Coordinates | 4105996.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | RajanBabu 1584 |
|---|---|
| Formula | C18 H24 O3 |
| Calculated formula | C18 H24 O3 |
| SMILES | [C@@H]12CC[C@@H](c3c(c(c(c(C(=O)C[C@@H]1C)c23)C)OC)OC)C |
| Title of publication | Ethylene in Organic Synthesis. Repetitive Hydrovinylation of Alkenes for Highly Enantioselective Syntheses of Pseudopterosins |
| Authors of publication | Daniel J. Mans; G. Adam Cox; T. V. RajanBabu |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 5776 - 5779 |
| a | 5.8949 ± 0.0001 Å |
| b | 12.0754 ± 0.0002 Å |
| c | 22.2647 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1584.87 ± 0.05 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 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 | 0.0497 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.0915 |
| Weighted residual factors for all reflections included in the refinement | 0.0982 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation probe | x-ray |
| 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. |
4105996.cif |
| 178805 | 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 4/10/59. |
4105996.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4105996.cif |
| 52778 | 2012-04-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4105996 via cif-deposit CGI script. |
4105996.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.