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Information card for entry 1515985
Preview
| Coordinates | 1515985.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C43 H40 N2 O8 S2 |
|---|---|
| Calculated formula | C43 H40 N2 O8 S2 |
| SMILES | S(=O)(=O)(N1[C@@]23OC(=O)C[C@]3([C@H](c3n(S(=O)(=O)c4ccccc4)c4c(c3CC(=O)OC)cccc4)[C@H]3C(C)(C)CC(=C[C@@H]23)C)c2ccccc12)c1ccccc1.S(=O)(=O)(N1[C@]23OC(=O)C[C@@]3([C@@H](c3n(S(=O)(=O)c4ccccc4)c4c(c3CC(=O)OC)cccc4)[C@@H]3C(C)(C)CC(=C[C@H]23)C)c2ccccc12)c1ccccc1 |
| Title of publication | Remarkable switch of regioselectivity in diels-alder reaction: divergent total synthesis of borreverine, caulindoles, and flinderoles. |
| Authors of publication | Dethe, Dattatraya H.; Erande, Rohan D.; Dherange, Balu D. |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 10 |
| Pages of publication | 2764 - 2767 |
| a | 13.109 ± 0.005 Å |
| b | 14.562 ± 0.005 Å |
| c | 19.787 ± 0.005 Å |
| α | 90° |
| β | 98.818 ± 0.005° |
| γ | 90° |
| Cell volume | 3733 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0547 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.0841 |
| Weighted residual factors for all reflections included in the refinement | 0.0918 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1515985.cif |
| 115915 | 2014-06-05 | cif/ Updating files of 1515980, 1515981, 1515982, 1515983, 1515984, 1515985, 1515986, 1515987 Original log message: Adding full bibliography for 1515980--1515987.cif. |
1515985.cif |
| 112907 | 2014-05-06 | cif/ Adding structures of 1515985 via cif-deposit CGI script. |
1515985.cif |
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