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Information card for entry 1507812
Preview
| Coordinates | 1507812.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 2-Formyl-3-(4-fluorophenyl)bicyclo[2.2.1]hept-5-en-2-yl carbamothioate |
|---|---|
| Formula | C21 H26 F N O2 S |
| Calculated formula | C21 H26 F N O2 S |
| SMILES | [C@]1([C@@H](c2ccc(cc2)F)[C@@H]2C[C@H]1C=C2)(SC(=O)N(C(C)C)C(C)C)C=O |
| Title of publication | Enantioselective Diels-Alder reaction of α-(acylthio)acroleins: a new entry to sulfur-containing chiral quaternary carbons. |
| Authors of publication | Sakakura, Akira; Yamada, Hiroki; Ishihara, Kazuaki |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 12 |
| Pages of publication | 2972 - 2975 |
| a | 8.1417 ± 0.0017 Å |
| b | 14.59 ± 0.003 Å |
| c | 17.092 ± 0.004 Å |
| α | 90° |
| β | 102.781 ± 0.004° |
| γ | 90° |
| Cell volume | 1980 ± 0.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0812 |
| Residual factor for significantly intense reflections | 0.0711 |
| Weighted residual factors for significantly intense reflections | 0.1946 |
| Weighted residual factors for all reflections included in the refinement | 0.2071 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.922 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1507812.cif |
| 176729 | 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. |
1507812.cif |
| 113519 | 2014-05-12 | cif/ Updating files of 1507812 Original log message: Adding full bibliography for 1507812.cif. |
1507812.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507812.cif |
| 62304 | 2012-07-07 | cif/ Adding structures of 1507812 via cif-deposit CGI script. |
1507812.cif |
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Users of the data should acknowledge the original authors of the
structural data.