Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1514848
Preview
| Coordinates | 1514848.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H27 N3 O8 S |
|---|---|
| Calculated formula | C31 H27 N3 O8 S |
| SMILES | S([C@@H]1CN(c2cc(OC)c(OC)c(OC)c2[C@H]1c1ccccc1)C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)c1ccccc1.S([C@H]1CN(c2cc(OC)c(OC)c(OC)c2[C@@H]1c1ccccc1)C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)c1ccccc1 |
| Title of publication | Catalytic Alkene Cyclization Reactions for the Stereoselective Synthesis of Complex "Terpenoid-like" Heterocycles. |
| Authors of publication | Moore, Jared T.; Soldi, Cristian; Fettinger, James C.; Shaw, Jared T. |
| Journal of publication | Chemical science (Royal Society of Chemistry : 2010) |
| Year of publication | 2013 |
| Journal volume | 4 |
| Journal issue | 1 |
| Pages of publication | 292 - 296 |
| a | 7.9323 ± 0.0006 Å |
| b | 12.8416 ± 0.001 Å |
| c | 28.201 ± 0.002 Å |
| α | 96.6629 ± 0.0013° |
| β | 90.955 ± 0.0013° |
| γ | 94.4154 ± 0.0013° |
| Cell volume | 2843.8 ± 0.4 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0519 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.0919 |
| Weighted residual factors for all reflections included in the refinement | 0.0969 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1514848.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1514848.cif |
| 110285 | 2014-04-18 | cif/ Adding structures of 1514847, 1514848 via cif-deposit CGI script. |
1514848.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.