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Information card for entry 1502971
Preview
| Coordinates | 1502971.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | RajanBabu 1646 |
|---|---|
| Formula | C17 H18.78 Br N3 O2.39 |
| Calculated formula | C17 H18.776 Br N3 O2.388 |
| SMILES | c1(ccc2c3c1[nH]cc3C[C@H]1C(=O)N([C@H](C(=O)N21)C(C)C)C)Br.O |
| Title of publication | Annulated diketopiperazines from dipeptides or Schöllkopf reagents via tandem cyclization-intramolecular N-arylation. |
| Authors of publication | Lim, Hwan Jung; Gallucci, Judith C.; RajanBabu, T. V. |
| Journal of publication | Organic letters |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 9 |
| Pages of publication | 2162 - 2165 |
| a | 8.0855 ± 0.0001 Å |
| b | 8.0855 ± 0.0001 Å |
| c | 22.4109 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1268.83 ± 0.02 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 145 |
| Hermann-Mauguin space group symbol | P 32 |
| Hall space group symbol | P 32 |
| Residual factor for all reflections | 0.024 |
| Residual factor for significantly intense reflections | 0.0212 |
| Weighted residual factors for significantly intense reflections | 0.0483 |
| Weighted residual factors for all reflections included in the refinement | 0.0494 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1502971.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1502971.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502971.cif |
| 36912 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502971 via cif-deposit CGI script. |
1502971.cif |
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