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Information card for entry 4032002
Preview
| Coordinates | 4032002.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H16 N2 O3 |
|---|---|
| Calculated formula | C17 H16 N2 O3 |
| SMILES | O(C)C(=O)[C@@]1([C@@H](c2ccccc2)C2=C(N1)CCCC2=O)C#N |
| Title of publication | Diastereoselective Synthesis of Structurally and Stereochemically Diversified 2-Oxa-7-azabicyclo[4.1.0]hept-3-enyl Carboxylates and Their Potential Application toward the Synthesis of Functionalized Pyranooxazolone and Pyrrole Derivatives through Skeletal Transformations. |
| Authors of publication | Mukherjee, Prasun; Das, Asish R. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 13 |
| Pages of publication | 5513 - 5524 |
| a | 10.3945 ± 0.0006 Å |
| b | 14.251 ± 0.0008 Å |
| c | 10.8994 ± 0.0005 Å |
| α | 90° |
| β | 104.558 ± 0.002° |
| γ | 90° |
| Cell volume | 1562.71 ± 0.15 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0905 |
| Residual factor for significantly intense reflections | 0.0538 |
| Weighted residual factors for significantly intense reflections | 0.1613 |
| Weighted residual factors for all reflections included in the refinement | 0.2075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.83 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4032002.cif |
| 184154 | 2016-07-04 | cif/ Adding structures of 4032002 via cif-deposit CGI script. |
4032002.cif |
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Users of the data should acknowledge the original authors of the
structural data.