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Information card for entry 1515983
Preview
| Coordinates | 1515983.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H44 N4 O4 |
|---|---|
| Calculated formula | C36 H44 N4 O4 |
| SMILES | O(CC)C(=O)N1CC[C@]23[C@]1(Nc1ccccc21)[C@@H]1C=C(CC([C@H]1[C@@H]3c1[nH]c2c(c1CCNC(=O)OCC)cccc2)(C)C)C.O(CC)C(=O)N1CC[C@@]23[C@@]1(Nc1ccccc21)[C@H]1C=C(CC([C@@H]1[C@H]3c1[nH]c2c(c1CCNC(=O)OCC)cccc2)(C)C)C |
| 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 | 12.802 ± 0.005 Å |
| b | 19.593 ± 0.005 Å |
| c | 25.555 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 90 ± 0.005° |
| γ | 90 ± 0.005° |
| Cell volume | 6410 ± 3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1482 |
| Residual factor for significantly intense reflections | 0.0999 |
| Weighted residual factors for significantly intense reflections | 0.2462 |
| Weighted residual factors for all reflections included in the refinement | 0.2831 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| 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. |
1515983.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. |
1515983.cif |
| 112905 | 2014-05-06 | cif/ Adding structures of 1515983 via cif-deposit CGI script. |
1515983.cif |
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Users of the data should acknowledge the original authors of the
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