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Information card for entry 4102780
Preview
| Coordinates | 4102780.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H16 Cl N |
|---|---|
| Calculated formula | C20 H16 Cl N |
| SMILES | Clc1ccc(N(C)[C@@H](C#C)c2cc3ccccc3cc2)cc1 |
| Title of publication | Copper-Catalyzed Enantioselective Propargylic Amination of Propargylic Esters with Amines: Copper-Allenylidene Complexes as Key Intermediates |
| Authors of publication | Gaku Hattori; Ken Sakata; Hiroshi Matsuzawa; Yoshiaki Tanabe; Yoshihiro Miyake; Yoshiaki Nishibayashi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 10592 - 10608 |
| a | 11.6476 ± 0.0014 Å |
| b | 5.0598 ± 0.0008 Å |
| c | 13.0466 ± 0.0016 Å |
| α | 90° |
| β | 90.442 ± 0.003° |
| γ | 90° |
| Cell volume | 768.87 ± 0.18 Å3 |
| Cell temperature | 173.1 K |
| Ambient diffraction temperature | 173.1 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 | 0.056 |
| Weighted residual factors for all reflections included in the refinement | 0.1344 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71075 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. |
4102780.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. |
4102780.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4102780.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4102780.cif |
| 25697 | 2011-09-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4102780 via cif-deposit CGI script. |
4102780.cif |
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