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Information card for entry 4102785
Preview
| Coordinates | 4102785.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H19 N S |
|---|---|
| Calculated formula | C19 H19 N S |
| SMILES | S=C(N(C)C)C[C@@H](C#Cc1ccccc1)c1ccccc1 |
| Title of publication | Direct Catalytic Asymmetric Conjugate Addition of Terminal Alkynes to α,β-Unsaturated Thioamides |
| Authors of publication | Ryo Yazaki; Naoya Kumagai; Masakatsu Shibasaki |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 10275 - 10277 |
| a | 4.8515 ± 0.0002 Å |
| b | 10.4926 ± 0.0004 Å |
| c | 15.8543 ± 0.0007 Å |
| α | 90° |
| β | 91.852 ± 0.002° |
| γ | 90° |
| Cell volume | 806.64 ± 0.06 Å3 |
| Cell temperature | 93.1 K |
| Ambient diffraction temperature | 93.1 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for significantly intense reflections | 0.0755 |
| Weighted residual factors for all reflections included in the refinement | 0.1993 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| 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. |
4102785.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4102785.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4102785.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4102785.cif |
| 25702 | 2011-09-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4102785 via cif-deposit CGI script. |
4102785.cif |
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Users of the data should acknowledge the original authors of the
structural data.