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Information card for entry 1503243
Preview
| Coordinates | 1503243.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H22 Br N O4 |
|---|---|
| Calculated formula | C22 H22 Br N O4 |
| SMILES | Brc1ccc(cc1)C1=C([C@H]([C@H](N(=O)=O)[C@H]1CCC)c1ccc(OC)cc1)C=O.Brc1ccc(cc1)C1=C([C@@H]([C@@H](N(=O)=O)[C@@H]1CCC)c1ccc(OC)cc1)C=O |
| Title of publication | Sequential organocatalytic Stetter and Michael-Aldol condensation reaction: asymmetric synthesis of fully substituted cyclopentenes via a [1 + 2 + 2] annulation strategy. |
| Authors of publication | Hong, Bor-Cherng; Dange, Nitin S.; Hsu, Che-Sheng; Liao, Ju-Hsiou |
| Journal of publication | Organic letters |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 21 |
| Pages of publication | 4812 - 4815 |
| a | 14.506 ± 0.0014 Å |
| b | 12.0613 ± 0.0012 Å |
| c | 25.6865 ± 0.0018 Å |
| α | 90° |
| β | 113.7 ± 0.004° |
| γ | 90° |
| Cell volume | 4115.1 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0885 |
| Residual factor for significantly intense reflections | 0.0515 |
| Weighted residual factors for significantly intense reflections | 0.1137 |
| Weighted residual factors for all reflections included in the refinement | 0.1315 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1503243.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. |
1503243.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503243.cif |
| 37123 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1503243 via cif-deposit CGI script. |
1503243.cif |
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Users of the data should acknowledge the original authors of the
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