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Information card for entry 1504564
Preview
| Coordinates | 1504564.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H25 N O5 |
|---|---|
| Calculated formula | C21 H25 N O5 |
| SMILES | O=C1C[C@@H]2C(=CCC[C@H]1C)[C@@H](OC(=O)c1ccc(N(=O)=O)cc1)CCCC2.O=C1C[C@H]2C(=CCC[C@@H]1C)[C@H](OC(=O)c1ccc(N(=O)=O)cc1)CCCC2 |
| Title of publication | Stereoselective construction of an unprecedented 7-8 fused ring system in micrandilactone a by [3,3]-sigmatropic rearrangement. |
| Authors of publication | Zhang, Yan-Dong; Ren, Wei-Wu; Lan, Yu; Xiao, Qing; Wang, Kai; Xu, Jie; Chen, Jia-Hua; Yang, Zhen |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 4 |
| Pages of publication | 665 - 668 |
| a | 8.6159 ± 0.0012 Å |
| b | 14.929 ± 0.002 Å |
| c | 15.652 ± 0.002 Å |
| α | 90° |
| β | 95.181 ± 0.01° |
| γ | 90° |
| Cell volume | 2005 ± 0.5 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.1562 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.0805 |
| Weighted residual factors for all reflections included in the refinement | 0.1072 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.987 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1504564.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. |
1504564.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504564.cif |
| 42177 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504564 via cif-deposit CGI script. |
1504564.cif |
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