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Information card for entry 1515986
Preview
| Coordinates | 1515986.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H52 N4 O8 S2 |
|---|---|
| Calculated formula | C48 H52 N4 O8 S2 |
| SMILES | S(=O)(=O)(n1c([C@@H]2[C@@]34CCN(C(=O)OCC)[C@@]3(N(S(=O)(=O)c3ccccc3)c3c4cccc3)[C@@H]3[C@H]2C(CC(=C3)C)(C)C)c(c2c1cccc2)CCNC(=O)OCC)c1ccccc1.S(=O)(=O)(n1c([C@H]2[C@]34CCN(C(=O)OCC)[C@]3(N(S(=O)(=O)c3ccccc3)c3c4cccc3)[C@H]3[C@@H]2C(CC(=C3)C)(C)C)c(c2c1cccc2)CCNC(=O)OCC)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 | 9.393 ± 0.005 Å |
| b | 29.532 ± 0.005 Å |
| c | 15.825 ± 0.005 Å |
| α | 90° |
| β | 99.223 ± 0.005° |
| γ | 90° |
| Cell volume | 4333 ± 3 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 | 0.0752 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.1106 |
| Weighted residual factors for all reflections included in the refinement | 0.129 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1515986.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. |
1515986.cif |
| 112908 | 2014-05-06 | cif/ Adding structures of 1515986 via cif-deposit CGI script. |
1515986.cif |
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Users of the data should acknowledge the original authors of the
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