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Information card for entry 1503116
Preview
| Coordinates | 1503116.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 10026a |
|---|---|
| Formula | C23 H25 N O4 S |
| Calculated formula | C23 H25 N O4 S |
| SMILES | S(=O)(=O)(N(C1=C([C@@H]2[C@H]1C(=O)CCC2)C)Cc1ccccc1)c1ccc(OC)cc1 |
| Title of publication | Copper-catalyzed Ficini [2 + 2] cycloaddition of ynamides. |
| Authors of publication | Li, Hongyan; Hsung, Richard P.; DeKorver, Kyle A.; Wei, Yonggang |
| Journal of publication | Organic letters |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 17 |
| Pages of publication | 3780 - 3783 |
| a | 8.274 ± 0.0009 Å |
| b | 10.2749 ± 0.0011 Å |
| c | 23.741 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2018.3 ± 0.4 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0504 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0838 |
| Weighted residual factors for all reflections included in the refinement | 0.0911 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| 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. |
1503116.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. |
1503116.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503116.cif |
| 37024 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1503116 via cif-deposit CGI script. |
1503116.cif |
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Users of the data should acknowledge the original authors of the
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