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Information card for entry 4110929
Preview
| Coordinates | 4110929.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | methyl 2-oxo-5,5-diphenyl-5,6-dihydropyridine-1(2H)-carboxylate |
|---|---|
| Formula | C19 H17 N O3 |
| Calculated formula | C19 H17 N O3 |
| SMILES | O=C(OC)N1C[C@@]2([C@@H]([C@@H]2c2ccccc2)C1=O)c1ccccc1.O=C(OC)N1C[C@]2([C@H]([C@H]2c2ccccc2)C1=O)c1ccccc1 |
| Title of publication | Conical Intersection Control of Heterocyclic Photochemical Bond Scission1,2 |
| Authors of publication | Howard E. Zimmerman; Oleg D. Mitkin |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Pages of publication | 12743 - 12749 |
| a | 14.2376 ± 0.0014 Å |
| b | 8.0308 ± 0.0008 Å |
| c | 14.768 ± 0.0015 Å |
| α | 90° |
| β | 116.56 ± 0.001° |
| γ | 90° |
| Cell volume | 1510.4 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0422 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0909 |
| Weighted residual factors for all reflections included in the refinement | 0.0968 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4110929.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4110929.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110929.cif |
| 59951 | 2012-06-14 | cif/ Adding structures of 4110929 via cif-deposit CGI script. |
4110929.cif |
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Users of the data should acknowledge the original authors of the
structural data.