Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7155291
Preview
| Coordinates | 7155291.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Amine Ester |
|---|---|
| Formula | C25 H28 N2 O5 S |
| Calculated formula | C25 H28 N2 O5 S |
| SMILES | S(=O)(=O)(n1c2[C@H]3N(CCC[C@]3(O)CC(=O)OC)CCc2c2ccccc12)c1ccc(cc1)C |
| Title of publication | Stereoselective synthesis of (-)-desethyleburnamonine, (-)-vindeburnol and (-)-3-epitacamonine: observation of a substrate dependent diastereoselectivity reversal of an aldol reaction. |
| Authors of publication | Mondal, Pravat; Argade, Narshinha P. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2016 |
| Journal volume | 14 |
| Journal issue | 44 |
| Pages of publication | 10394 - 10406 |
| a | 9.0934 ± 0.0004 Å |
| b | 10.9932 ± 0.0004 Å |
| c | 25.0614 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2505.3 ± 0.2 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 5 |
| 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 | 0.0609 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.128 |
| Weighted residual factors for all reflections included in the refinement | 0.1401 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7155291.cif |
| 190264 | 2017-01-09 | cif/ Updating files of 7155290, 7155291, 7155292 Original log message: Adding full bibliography for 7155290--7155292.cif. |
7155291.cif |
| 186892 | 2016-10-04 | cif/ Adding structures of 7155290, 7155291, 7155292 via cif-deposit CGI script. |
7155291.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.