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Information card for entry 1503819
Preview
| Coordinates | 1503819.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | tu2155R |
|---|---|
| Chemical name | 4-Benzyl 6-ethyl 5-benzyl-7-(4-methoxyphenyl)-8-oxo-4,4a,5,6,7,8,8a,9- octahydrofuro[3,2-g]isoquinoline-4,6-dicarboxylate |
| Formula | C36 H35 N O7 |
| Calculated formula | C36 H35 N O7 |
| SMILES | o1ccc2[C@H]([C@@H]3[C@H]([C@@H](N(C(=O)[C@H]3Cc12)c1ccc(cc1)OC)C(=O)OCC)Cc1ccccc1)C(=O)OCc1ccccc1.o1ccc2[C@@H]([C@H]3[C@@H]([C@H](N(C(=O)[C@@H]3Cc12)c1ccc(cc1)OC)C(=O)OCC)Cc1ccccc1)C(=O)OCc1ccccc1 |
| Title of publication | Skeletally diverse small molecules using a build/couple/pair strategy. |
| Authors of publication | Uchida, Takuya; Rodriquez, Manuela; Schreiber, Stuart L. |
| Journal of publication | Organic letters |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 7 |
| Pages of publication | 1559 - 1562 |
| a | 14.0673 ± 0.0002 Å |
| b | 10.6189 ± 0.0002 Å |
| c | 20.0375 ± 0.0003 Å |
| α | 90° |
| β | 91.632 ± 0.001° |
| γ | 90° |
| Cell volume | 2991.97 ± 0.08 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0963 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.0949 |
| Weighted residual factors for all reflections included in the refinement | 0.1175 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1503819.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503819.cif |
| 39109 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503819 via cif-deposit CGI script. |
1503819.cif |
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Users of the data should acknowledge the original authors of the
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