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Information card for entry 1504813
Preview
| Coordinates | 1504813.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H34.5 N2 O5.25 S |
|---|---|
| Calculated formula | C30 H34.496 N2 O5.248 S |
| SMILES | O=C1N(c2c([C@@]1(Cc1ccccc1)[C@H](NC(=O)OC(C)(C)C)c1sccc1)cccc2)C(=O)OC(C)(C)C.O |
| Title of publication | Organocatalytic stereoselective mannich reaction of 3-substituted oxindoles. |
| Authors of publication | Tian, Xu; Jiang, Kun; Peng, Jing; Du, Wei; Chen, Ying-Chun |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 16 |
| Pages of publication | 3583 - 3586 |
| a | 10.6584 ± 0.0003 Å |
| b | 9.087 ± 0.0003 Å |
| c | 15.1023 ± 0.0005 Å |
| α | 90° |
| β | 103.882 ± 0.001° |
| γ | 90° |
| Cell volume | 1419.98 ± 0.08 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0342 |
| Residual factor for significantly intense reflections | 0.0294 |
| Weighted residual factors for significantly intense reflections | 0.0762 |
| Weighted residual factors for all reflections included in the refinement | 0.0848 |
| 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 |
|---|---|---|---|
| 198673 (current) | 2017-07-12 | cif/1/ (antanas@echidna.ibt.lt) Marking attached hydrogen atoms in entries 1502971, 1503489, 1503704, 1504813, 1520164, 1520363, 1520459, 1520462, 1520466, 1529588, 1530156, 1534213, 1534272, 1534273, 1534274, 1535498, 1535538, 1535541, 1535559, 1535777, 1535785, 1535858, 1535862, 1535947, 1540772, 1540822, 1540823, 1540910, 1541006, 1541127, 1541351, 1541503, 1541579, 1546458. |
1504813.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1504813.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504813.cif |
| 42387 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504813 via cif-deposit CGI script. |
1504813.cif |
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