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Information card for entry 1501987
Preview
| Coordinates | 1501987.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H27 Cl N2 O4 |
|---|---|
| Calculated formula | C23 H27 Cl N2 O4 |
| SMILES | Clc1ccc([C@@H]2[C@H]([C@@](O)([C@@H](CCCCCC)[C@@H]2N(=O)=O)c2ncccc2)C=O)cc1 |
| Title of publication | Dynamic kinetic asymmetric synthesis of five contiguous stereogenic centers by sequential organocatalytic stetter and Michael-aldol reaction: enantioselective synthesis of fully substituted cyclopentanols bearing a quaternary stereocenter. |
| Authors of publication | Hong, Bor-Cherng; Dange, Nitin S.; Hsu, Che-Sheng; Liao, Ju-Hsiou; Lee, Gene-Hsiang |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 6 |
| Pages of publication | 1338 - 1341 |
| a | 5.8373 ± 0.0004 Å |
| b | 18.1668 ± 0.0013 Å |
| c | 21.7172 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2303 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0849 |
| Residual factor for significantly intense reflections | 0.0556 |
| Weighted residual factors for significantly intense reflections | 0.1318 |
| Weighted residual factors for all reflections included in the refinement | 0.1464 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| 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. |
1501987.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1501987.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501987.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501987.cif |
| 35320 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501987 via cif-deposit CGI script. |
1501987.cif |
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