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Information card for entry 1505829
Preview
| Coordinates | 1505829.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H29 Cl N2 O2 |
|---|---|
| Calculated formula | C20 H29 Cl N2 O2 |
| SMILES | [Cl-].O[C@@]12CC[N+]3(CCc4c([nH]c5c4cccc5)[C@]13C)C[C@H]2CC.OC.[Cl-].O[C@]12CC[N+]3(CCc4c([nH]c5c4cccc5)[C@@]13C)C[C@@H]2CC.OC |
| Title of publication | Facile construction of the pentacyclic framework of subincanadine B. Synthesis of 20-deethylenylated subincanadine B and 19,20-dihydrosubincanadine B. |
| Authors of publication | Liu, Yanqin; Luo, Shengjun; Fu, Xingnian; Fang, Fang; Zhuang, Zeyang; Xiong, Wanting; Jia, Xueshun; Zhai, Hongbin |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 1 |
| Pages of publication | 115 - 118 |
| a | 9.6531 ± 0.001 Å |
| b | 10.8282 ± 0.0011 Å |
| c | 18.872 ± 0.002 Å |
| α | 90° |
| β | 101.196 ± 0.002° |
| γ | 90° |
| Cell volume | 1935.1 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0828 |
| Residual factor for significantly intense reflections | 0.0577 |
| Weighted residual factors for significantly intense reflections | 0.1459 |
| Weighted residual factors for all reflections included in the refinement | 0.159 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| 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. |
1505829.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. |
1505829.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505829.cif |
| 47774 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505829 via cif-deposit CGI script. |
1505829.cif |
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