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Information card for entry 4121092
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| Coordinates | 4121092.cif |
|---|---|
| Structure factors | 4121092.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H15 F3 I N O2 S |
|---|---|
| Calculated formula | C16 H15 F3 I N O2 S |
| Title of publication | Pd-Catalyzed Enantioselective C-H Iodination: Asymmetric Synthesis of Chiral Diarylmethylamines |
| Authors of publication | Ling Chu; Xiao-Chen Wang; Curtis E. Moore; Arnold L. Rheingold; Jin-Quan Yu |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 16344 - 16347 |
| a | 15.0973 ± 0.0009 Å |
| b | 12.2302 ± 0.0007 Å |
| c | 18.9196 ± 0.001 Å |
| α | 90° |
| β | 90.396 ± 0.002° |
| γ | 90° |
| Cell volume | 3493.3 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1026 |
| Residual factor for significantly intense reflections | 0.0764 |
| Weighted residual factors for significantly intense reflections | 0.2088 |
| Weighted residual factors for all reflections included in the refinement | 0.2247 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Diffraction radiation X-ray symbol | K-L~3~ |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4121092.cif 4121092.hkl |
| 181930 | 2016-04-07 | hkl/4/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in subrange 4/12. |
4121092.cif 4121092.hkl |
| 180708 | 2016-04-02 | hkl/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4121092.cif 4121092.hkl |
| 180700 | 2016-04-02 | cod/ (antanas@echidna.ibt.lt) Setting the 'svn:keywords' property for all '*.hkl' files that were previously unaffected by this property. |
4121092.cif 4121092.hkl |
| 179012 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/10. |
4121092.cif 4121092.hkl |
| 107629 | 2014-03-20 | hkl/4 Insert experimental data from SHELX-13 generated files for JACS-2013 entries. |
4121092.cif 4121092.hkl |
| 107266 | 2014-03-18 | cif/ Adding structures of 4121092 via cif-deposit CGI script. |
4121092.cif |
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Users of the data should acknowledge the original authors of the
structural data.