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Information card for entry 4029608
Preview
| Coordinates | 4029608.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 5-(5-acetyl-5,6-dihydrophenanthridin-6-yl)furan-2(5H)-one |
|---|---|
| Formula | C19 H15 N O3 |
| Calculated formula | C19 H15 N O3 |
| SMILES | O1[C@@H]([C@@H]2N(C(=O)C)c3c(c4c2cccc4)cccc3)C=CC1=O.O1[C@H]([C@H]2N(C(=O)C)c3c(c4c2cccc4)cccc3)C=CC1=O |
| Title of publication | Diastereoselective Three-Component Vinylogous Mannich Reaction of Nitrogen Heterocycles, Acyl/Sulfonyl Chlorides, and Silyloxyfurans/pyrroles. |
| Authors of publication | Janody, Simon; Hermange, Philippe; Retailleau, Pascal; Thierry, Josiane; Dodd, Robert H. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 12 |
| Pages of publication | 5673 - 5683 |
| a | 12.0964 ± 0.0008 Å |
| b | 12.2829 ± 0.0004 Å |
| c | 10.317 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1532.89 ± 0.12 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0366 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.0866 |
| Weighted residual factors for all reflections included in the refinement | 0.0896 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029608.cif |
| 178475 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/96. |
4029608.cif |
| 119199 | 2014-07-05 | cif/ Updating files of 4029606, 4029607, 4029608, 4029609, 4029610, 4029611 Original log message: Adding full bibliography for 4029606--4029611.cif. |
4029608.cif |
| 116452 | 2014-06-12 | cif/ Adding structures of 4029606, 4029607, 4029608, 4029609, 4029610, 4029611 via cif-deposit CGI script. |
4029608.cif |
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