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Information card for entry 1505667
Preview
| Coordinates | 1505667.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36.5 H41 Cl O10 S2 |
|---|---|
| Calculated formula | C36.5 H41 Cl O10 S2 |
| SMILES | S(=O)(=O)(C1(S(=O)(=O)c2ccccc2)C[C@H]2C(=CC1)CCC1=C2C[C@H]([C@H]2[C@H]1CC(C2)(C(=O)OC)C(=O)OC)C(=O)OCC)c1ccccc1.S(=O)(=O)(C1(S(=O)(=O)c2ccccc2)C[C@@H]2C(=CC1)CCC1=C2C[C@@H]([C@@H]2[C@@H]1CC(C2)(C(=O)OC)C(=O)OC)C(=O)OCC)c1ccccc1.ClCCl |
| Title of publication | Rh-catalyzed triple allene approach to bicyclo[4.4.0]decene derivatives and its application for the stepwise synthesis of steroid-like tetracyclic skeletons. |
| Authors of publication | Lu, Ping; Ma, Shengming |
| Journal of publication | Organic letters |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 25 |
| Pages of publication | 5319 - 5321 |
| a | 14.74 ± 0.01 Å |
| b | 16.07 ± 0.01 Å |
| c | 16.6 ± 0.01 Å |
| α | 80.43 ± 0.03° |
| β | 73.17 ± 0.03° |
| γ | 71.15 ± 0.02° |
| Cell volume | 3550 ± 4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1107 |
| Residual factor for significantly intense reflections | 0.0688 |
| Weighted residual factors for significantly intense reflections | 0.1791 |
| Weighted residual factors for all reflections included in the refinement | 0.2031 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.966 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1505667.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1505667.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505667.cif |
| 45814 | 2012-03-21 | ../uploads/cif-deposit/cod/cif Adding structures of 1505667 via cif-deposit CGI script. |
1505667.cif |
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