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Information card for entry 1514847
Preview
| Coordinates | 1514847.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H33 N3 O7 S |
|---|---|
| Calculated formula | C31 H33 N3 O7 S |
| SMILES | [C@]12([C@H](C([C@@H](Sc3ccccc3)CC1)(C)C)CN(c1c2c(OC)cc(OC)c1)C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)C.[C@@]12([C@@H](C([C@H](Sc3ccccc3)CC1)(C)C)CN(c1c2c(OC)cc(OC)c1)C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)C |
| 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 | 26.759 ± 0.005 Å |
| b | 8.5937 ± 0.0014 Å |
| c | 24.464 ± 0.004 Å |
| α | 90° |
| β | 92.096 ± 0.002° |
| γ | 90° |
| Cell volume | 5621.9 ± 1.7 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 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 | 0.0328 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for significantly intense reflections | 0.0815 |
| Weighted residual factors for all reflections included in the refinement | 0.0832 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| 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. |
1514847.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. |
1514847.cif |
| 110285 | 2014-04-18 | cif/ Adding structures of 1514847, 1514848 via cif-deposit CGI script. |
1514847.cif |
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Users of the data should acknowledge the original authors of the
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