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Information card for entry 1507738
Preview
| Coordinates | 1507738.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H21 N O4 S |
|---|---|
| Calculated formula | C19 H21 N O4 S |
| SMILES | [C@@]1([C@@H]([C@H](CC1)CC#C)CC(=O)OCC)(C#N)S(=O)(=O)c1ccccc1.[C@]1([C@H]([C@@H](CC1)CC#C)CC(=O)OCC)(C#N)S(=O)(=O)c1ccccc1 |
| Title of publication | Formal [4 + 1]- and [5 + 1]-annulation by an s(n)2-conjugate addition sequence: stereoselective synthesis of highly substituted carbocycles. |
| Authors of publication | Tong, Benny Meng Kiat; Chen, Hui; Chong, Sin Yee; Heng, Yi Li; Chiba, Shunsuke |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 11 |
| Pages of publication | 2826 - 2829 |
| a | 10.6939 ± 0.0007 Å |
| b | 7.748 ± 0.0004 Å |
| c | 21.8687 ± 0.0012 Å |
| α | 90° |
| β | 103.094 ± 0.002° |
| γ | 90° |
| Cell volume | 1764.85 ± 0.18 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0405 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.0915 |
| Weighted residual factors for all reflections included in the refinement | 0.0953 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| 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. |
1507738.cif |
| 176729 | 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. |
1507738.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507738.cif |
| 59827 | 2012-06-13 | cif/ Adding structures of 1507738 via cif-deposit CGI script. |
1507738.cif |
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Users of the data should acknowledge the original authors of the
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