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Information card for entry 4029607
Preview
| Coordinates | 4029607.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 5-(2-acetyl-1,2-dihydrophthalazin-1-yl)furan-2(5H)-one |
|---|---|
| Formula | C14 H12 N2 O3 |
| Calculated formula | C14 H12 N2 O3 |
| SMILES | O1[C@H]([C@H]2N(N=Cc3c2cccc3)C(=O)C)C=CC1=O.O1[C@@H]([C@@H]2N(N=Cc3c2cccc3)C(=O)C)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 | 8.1942 ± 0.0002 Å |
| b | 14.4078 ± 0.0005 Å |
| c | 10.1791 ± 0.0007 Å |
| α | 90° |
| β | 96.39 ± 0.007° |
| γ | 90° |
| Cell volume | 1194.28 ± 0.1 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0736 |
| Residual factor for significantly intense reflections | 0.0551 |
| Weighted residual factors for significantly intense reflections | 0.1457 |
| Weighted residual factors for all reflections included in the refinement | 0.1825 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.209 |
| 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. |
4029607.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. |
4029607.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. |
4029607.cif |
| 116452 | 2014-06-12 | cif/ Adding structures of 4029606, 4029607, 4029608, 4029609, 4029610, 4029611 via cif-deposit CGI script. |
4029607.cif |
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