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Information card for entry 4121586
Preview
| Coordinates | 4121586.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H23 N O8 S |
|---|---|
| Calculated formula | C21 H23 N O8 S |
| Title of publication | General Allylic C-H Alkylation with Tertiary Nucleophiles. |
| Authors of publication | Howell, Jennifer M.; Liu, Wei; Young, Andrew J.; White, M. Christina |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 15 |
| Pages of publication | 5750 |
| a | 10.8507 ± 0.0003 Å |
| b | 16.7356 ± 0.0005 Å |
| c | 12.566 ± 0.0004 Å |
| α | 90° |
| β | 111.077 ± 0.001° |
| γ | 90° |
| Cell volume | 2129.23 ± 0.11 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0296 |
| Residual factor for significantly intense reflections | 0.0291 |
| Weighted residual factors for significantly intense reflections | 0.0751 |
| Weighted residual factors for all reflections included in the refinement | 0.0756 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| 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. |
4121586.cif |
| 179017 | 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 4/12/15. |
4121586.cif |
| 110333 | 2014-04-18 | cif/ Updating files of 4121585, 4121586 Original log message: Adding full bibliography for 4121585--4121586.cif. |
4121586.cif |
| 108878 | 2014-04-03 | cif/ Adding structures of 4121586 via cif-deposit CGI script. |
4121586.cif |
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Users of the data should acknowledge the original authors of the
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