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Information card for entry 4123350
Preview
| Coordinates | 4123350.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H19 N O3 |
|---|---|
| Calculated formula | C20 H19 N O3 |
| SMILES | N#C[C@](C(=O)[C@](C)(C(=O)OC)c1ccccc1)(C)c1ccccc1 |
| Title of publication | Large-scale green chemical synthesis of adjacent quaternary chiral centers by continuous flow photodecarbonylation of aqueous suspensions of nanocrystalline ketones. |
| Authors of publication | Hernández-Linares, María Guadalupe; Guerrero-Luna, Gabriel; Pérez-Estrada, Salvador; Ellison, Martha; Ortin, Maria-Mar; Garcia-Garibay, Miguel A |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 4 |
| Pages of publication | 1679 - 1684 |
| a | 8.5357 ± 0.0004 Å |
| b | 12.1128 ± 0.0006 Å |
| c | 16.2384 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1678.91 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0284 |
| Residual factor for significantly intense reflections | 0.0266 |
| Weighted residual factors for significantly intense reflections | 0.0678 |
| Weighted residual factors for all reflections included in the refinement | 0.0694 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4123350.cif |
| 179035 | 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 4/12/33. |
4123350.cif |
| 132870 | 2015-03-04 | cif/ Updating files of 4123350, 4123351, 4123352 Original log message: Adding full bibliography for 4123350--4123352.cif. |
4123350.cif |
| 130562 | 2015-02-04 | cif/ Adding structures of 4123350 via cif-deposit CGI script. |
4123350.cif |
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Users of the data should acknowledge the original authors of the
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