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Information card for entry 4102230
Preview
| Coordinates | 4102230.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H19 N3 O2 S |
|---|---|
| Calculated formula | C18 H19 N3 O2 S |
| SMILES | c1(ccc(cc1)C)S(=O)(=O)N1C[C@@H]2C(=C([C@@H](C[C@H]2C1)C#N)C#N)C.c1(ccc(cc1)C)S(=O)(=O)N1C[C@H]2C(=C([C@H](C[C@@H]2C1)C#N)C#N)C |
| Title of publication | Catalytic Dicyanative [4+2] Cycloaddition Triggered by Cyanopalladation of Conjugated Enynes under Aerobic Conditions |
| Authors of publication | Shigeru Arai; Yuka Koike; Hirohiko Hada; Atsushi Nishida |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 4522 - 4523 |
| a | 12.3661 ± 0.0017 Å |
| b | 6.1734 ± 0.0009 Å |
| c | 22.174 ± 0.003 Å |
| α | 90° |
| β | 98.769 ± 0.002° |
| γ | 90° |
| Cell volume | 1673 ± 0.4 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 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 | 0.0881 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for significantly intense reflections | 0.0955 |
| Weighted residual factors for all reflections included in the refinement | 0.1091 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4102230.cif |
| 178768 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/22. |
4102230.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4102230.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4102230.cif |
| 25087 | 2011-09-09 | ../uploads/cif-deposit/cod/cif Adding structures of 4102230 via cif-deposit CGI script. |
4102230.cif |
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