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Information card for entry 1554897
Preview
| Coordinates | 1554897.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Benzyl 8-azaspiro[bicyclo[3.2.1]octane-(exo)-3,2?-oxirane]-8-carboxylate |
|---|---|
| Formula | C16 H19 N O3 |
| Calculated formula | C16 H19 N O3 |
| SMILES | [C@@H]12CC3(C[C@@H](CC1)N2C(=O)OCc1ccccc1)CO3 |
| Title of publication | Selective synthesis of N-protected exo-spiro[oxirane-3,2′-tropanes] |
| Authors of publication | Mandzhulo, Aleksandr; Vashchenko, Iryna; Gerasov, Andrii; Vovk, Mykhaylo; Rusanov, Eduard; Fetyukhin, Volodymyr; Lukin, Oleg; Shivanyuk, Alexander |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 10 |
| Pages of publication | 1692 |
| a | 7.9218 ± 0.0011 Å |
| b | 6.5193 ± 0.0008 Å |
| c | 13.434 ± 0.0016 Å |
| α | 90° |
| β | 101.58 ± 0.004° |
| γ | 90° |
| Cell volume | 679.67 ± 0.15 Å3 |
| Cell temperature | 173 ± 1 K |
| Ambient diffraction temperature | 173 ± 1 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 | 0.0391 |
| Residual factor for significantly intense reflections | 0.0337 |
| Weighted residual factors for significantly intense reflections | 0.0751 |
| Weighted residual factors for all reflections included in the refinement | 0.0772 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554897.cif |
| 238187 | 2019-11-24 | cif/ Adding structures of 1554897 via cif-deposit CGI script. |
1554897.cif |
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Users of the data should acknowledge the original authors of the
structural data.