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Information card for entry 7112985
Preview
| Coordinates | 7112985.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H39 Cl4 N O6 |
|---|---|
| Calculated formula | C31 H39 Cl4 N O6 |
| SMILES | [Cl-].ClC(Cl)Cl.O(c1cc(c([C@H]2[NH+]3CCCC[C@@H]3C[C@@H](C2)OC(=O)C=C)cc1OC)c1c(OCOC)ccc(c1)C=C)C.[Cl-].ClC(Cl)Cl.O(c1cc(c([C@@H]2[NH+]3CCCC[C@H]3C[C@H](C2)OC(=O)C=C)cc1OC)c1c(OCOC)ccc(c1)C=C)C |
| Title of publication | Total synthesis of (+/-)-vertine with Z-selective RCM as a key step. |
| Authors of publication | Chausset-Boissarie, Laetitia; Arvai, Roman; Cumming, Graham R.; Besnard, Céline; Kündig, E Peter |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2010 |
| Journal volume | 46 |
| Journal issue | 34 |
| Pages of publication | 6264 - 6266 |
| a | 8.0838 ± 0.0009 Å |
| b | 11.4841 ± 0.001 Å |
| c | 16.815 ± 0.002 Å |
| α | 88.448 ± 0.009° |
| β | 82.135 ± 0.009° |
| γ | 81.667 ± 0.009° |
| Cell volume | 1530 ± 0.3 Å3 |
| Cell temperature | 180 K |
| Ambient diffraction temperature | 180 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 | 0.0575 |
| Residual factor for significantly intense reflections | 0.0494 |
| Weighted residual factors for all reflections | 0.0709 |
| Weighted residual factors for significantly intense reflections | 0.0692 |
| Weighted residual factors for all reflections included in the refinement | 0.0709 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.2602 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7112985.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7112985.cif |
| 112198 | 2014-04-30 | cif/ Adding structures of 7112985 via cif-deposit CGI script. |
7112985.cif |
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Users of the data should acknowledge the original authors of the
structural data.