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Information card for entry 1514002
Preview
| Coordinates | 1514002.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H23 N O |
|---|---|
| Calculated formula | C19 H23 N O |
| SMILES | O=C(/C=C1\NC2C[C@H]3C[C@H](CC1C3)C2)c1ccc(C)cc1 |
| Title of publication | A novel photoinduced ring opening and isomerization of adamantane-2-spiro isoxazolines using Mo(CO)6 |
| Authors of publication | Annamalai Senthilvelan; Gene-Hsiang Lee; Wen-Sheng Chung |
| Journal of publication | Tetrahedron Letters |
| Year of publication | 2006 |
| Journal volume | 47 |
| Journal issue | 40 |
| Pages of publication | 7179 - 7183 |
| a | 9.8122 ± 0.0001 Å |
| b | 12.9988 ± 0.0002 Å |
| c | 13.1727 ± 0.0002 Å |
| α | 106.823 ± 0.0009° |
| β | 101.908 ± 0.0008° |
| γ | 94.8232 ± 0.0009° |
| Cell volume | 1554.97 ± 0.04 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0879 |
| Residual factor for significantly intense reflections | 0.0495 |
| Weighted residual factors for significantly intense reflections | 0.1329 |
| Weighted residual factors for all reflections included in the refinement | 0.1572 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1514002.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1514002.cif |
| 108030 | 2014-03-26 | cif/ Adding structures of 1514002 via cif-deposit CGI script. |
1514002.cif |
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Users of the data should acknowledge the original authors of the
structural data.