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Information card for entry 1515982
Preview
| Coordinates | 1515982.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H45 N3 O6 S2 |
|---|---|
| Calculated formula | C44 H45 N3 O6 S2 |
| SMILES | S(=O)(=O)(n1c(c(CCO)c2c1cccc2)[C@H]1[C@H]2[C@@H]([C@@]34OCC[C@]14c1ccccc1N3S(=O)(=O)c1ccccc1)C=C(CC2(C)C)C)c1ccccc1.N#CC.S(=O)(=O)(n1c(c(CCO)c2c1cccc2)[C@@H]1[C@@H]2[C@H]([C@]34OCC[C@@]14c1ccccc1N3S(=O)(=O)c1ccccc1)C=C(CC2(C)C)C)c1ccccc1.N#CC |
| 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 | 13.658 ± 0.005 Å |
| b | 11.024 ± 0.005 Å |
| c | 26.112 ± 0.005 Å |
| α | 90° |
| β | 100.241 ± 0.005° |
| γ | 90° |
| Cell volume | 3869 ± 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 | 0.0672 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.0876 |
| Weighted residual factors for all reflections included in the refinement | 0.0972 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| 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. |
1515982.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. |
1515982.cif |
| 112904 | 2014-05-06 | cif/ Adding structures of 1515982 via cif-deposit CGI script. |
1515982.cif |
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Users of the data should acknowledge the original authors of the
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