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Information card for entry 4114427
Preview
| Coordinates | 4114427.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H22 N4 O5 |
|---|---|
| Calculated formula | C18 H22 N4 O5 |
| SMILES | O=N(=O)c1c(N/N=C/2CCCCC=CC[C@@H]3[C@@H]2COC3)ccc(N(=O)=O)c1.O=N(=O)c1c(N/N=C/2CCCCC=CC[C@H]3[C@H]2COC3)ccc(N(=O)=O)c1 |
| Title of publication | Ring-Opening Metathesis/Oxy-Cope Rearrangement: A New Strategy for the Synthesis of Bicyclic Medium Ring-Containing Compounds |
| Authors of publication | Brian H. White; Marc L. Snapper |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 14901 - 14904 |
| a | 14.8687 ± 0.0013 Å |
| b | 7.1875 ± 0.0007 Å |
| c | 33.273 ± 0.003 Å |
| α | 90° |
| β | 99.748 ± 0.002° |
| γ | 90° |
| Cell volume | 3504.5 ± 0.6 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0578 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.1005 |
| Weighted residual factors for all reflections included in the refinement | 0.1147 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| 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. |
4114427.cif |
| 178915 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/44. |
4114427.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114427.cif |
| 67748 | 2012-10-03 | cif/ Adding structures of 4114427 via cif-deposit CGI script. |
4114427.cif |
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Users of the data should acknowledge the original authors of the
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