Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1504944
Preview
| Coordinates | 1504944.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H34 N4 O6 S2 |
|---|---|
| Calculated formula | C34 H34 N4 O6 S2 |
| SMILES | n12c(=O)c(ccc1[C@@H]1C[C@H](C2)CN1S(=O)(=O)c1c2cccc(c2ccc1)N(C)C)OS(=O)(=O)c1c2cccc(c2ccc1)N(C)C.n12c(=O)c(ccc1[C@H]1C[C@@H](C2)CN1S(=O)(=O)c1c2cccc(c2ccc1)N(C)C)OS(=O)(=O)c1c2cccc(c2ccc1)N(C)C |
| Title of publication | First total synthesis of (+/-)-3-hydroxy-11-norcytisine: structure confirmation and biological characterization. |
| Authors of publication | Yohannes, Daniel; Hansen, Camilla P.; Akireddy, Srinivasa Rao; Hauser, Terry A.; Kiser, Melanie N.; Gurnon, Nicholas J.; Day, Cynthia S.; Bhatti, Balwinder; Caldwell, William S. |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 23 |
| Pages of publication | 5353 - 5356 |
| a | 6.9334 ± 0.0015 Å |
| b | 22.473 ± 0.005 Å |
| c | 20.118 ± 0.004 Å |
| α | 90° |
| β | 96.409 ± 0.004° |
| γ | 90° |
| Cell volume | 3115.1 ± 1.1 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 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 | 0.0972 |
| Residual factor for significantly intense reflections | 0.0576 |
| Weighted residual factors for significantly intense reflections | 0.1237 |
| Weighted residual factors for all reflections included in the refinement | 0.1404 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1504944.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. |
1504944.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504944.cif |
| 42486 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504944 via cif-deposit CGI script. |
1504944.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.