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Information card for entry 4120043
Preview
| Coordinates | 4120043.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 9R,10R,14S,18R-9-Hydroxy-14-methyl-5-(4-methylbenzenesulfonylimino)- 1,17-benzo-15-oxo-13,16-diazapentacyclo[7.7.1.1^10,16^.0^13,18^.0^5,17^] octadec-1,3,5(17)-triene |
|---|---|
| Formula | C24 H25 N3 O4 S |
| Calculated formula | C24 H25 N3 O4 S |
| SMILES | S(=O)(=O)(/N=C\1N2[C@@H]3N(c4cccc5CCC[C@](O)(c45)[C@@H]3C1)C(=O)[C@@H]2C)c1ccc(C)cc1.S(=O)(=O)(/N=C\1N2[C@H]3N(c4cccc5CCC[C@@](O)(c45)[C@H]3C1)C(=O)[C@H]2C)c1ccc(C)cc1 |
| Title of publication | Photoassisted Synthesis of Enantiopure Alkaloid Mimics Possessing Unprecedented Polyheterocyclic Cores |
| Authors of publication | N.N. Bhuvan Kumar; Olga A. Mukhina; Andrei G. Kutateladze |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 9608 - 9611 |
| a | 12.8718 ± 0.0006 Å |
| b | 17.5734 ± 0.0008 Å |
| c | 11.9558 ± 0.0006 Å |
| α | 90° |
| β | 114.932 ± 0.001° |
| γ | 90° |
| Cell volume | 2452.4 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0516 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.1664 |
| Weighted residual factors for all reflections included in the refinement | 0.1831 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.779 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4120043.cif |
| 178977 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/00. |
4120043.cif |
| 104949 | 2014-03-11 | cif/ Adding structures of 4120043 via cif-deposit CGI script. |
4120043.cif |
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