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Information card for entry 1544162
Preview
| Coordinates | 1544162.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H34 N2 O6 S |
|---|---|
| Calculated formula | C29 H34 N2 O6 S |
| SMILES | S(=O)(=O)(N1[C@@H]2[C@@]3(c4c(N([C@@H]3[C@@H]3[C@@H]([C@H]([C@@H](OC3)C)C(=O)OC)C2)C(=O)C)cccc4)CC1)c1ccc(cc1)C.S(=O)(=O)(N1[C@H]2[C@]3(c4c(N([C@H]3[C@H]3[C@H]([C@@H]([C@H](OC3)C)C(=O)OC)C2)C(=O)C)cccc4)CC1)c1ccc(cc1)C |
| Title of publication | Total synthesis of malagashanine: a chloroquine potentiating indole alkaloid with unusual stereochemistry. |
| Authors of publication | Kong, A.; Mancheno, D. E.; Boudet, N.; Delgado, R.; Andreansky, E. S.; Blakey, S. B. |
| Journal of publication | Chemical science |
| Year of publication | 2017 |
| Journal volume | 8 |
| Journal issue | 1 |
| Pages of publication | 697 - 700 |
| a | 29.2891 ± 0.0019 Å |
| b | 29.2891 ± 0.0019 Å |
| c | 18.1917 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 15605.8 ± 1.8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 88 |
| Hermann-Mauguin space group symbol | I 41/a |
| Hall space group symbol | -I 4ad |
| Residual factor for all reflections | 0.1707 |
| Residual factor for significantly intense reflections | 0.069 |
| Weighted residual factors for significantly intense reflections | 0.1637 |
| Weighted residual factors for all reflections included in the refinement | 0.219 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1544162.cif |
| 196321 | 2017-05-06 | cif/ Updating files of 1544162 Original log message: Adding full bibliography for 1544162.cif. |
1544162.cif |
| 191544 | 2017-02-04 | cif/ Updating files of 1544162 Original log message: Adding full bibliography for 1544162.cif. |
1544162.cif |
| 186648 | 2016-09-20 | cif/ Adding structures of 1544162 via cif-deposit CGI script. |
1544162.cif |
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