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Information card for entry 4120045
Preview
| Coordinates | 4120045.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3R,7S,8S,11S-8-Hydroxy-3-phenyl-5-(4-methylbenzenesulfonylimino) -9,10-benzo-2-oxo-1,4-diazatricyclo[5.3.1.0^4,11^]undec-9-ene |
|---|---|
| Formula | C26 H23 N3 O4 S |
| Calculated formula | C26 H23 N3 O4 S |
| SMILES | S(=O)(=O)(/N=C\1N2[C@H](c3ccccc3)C(=O)N3[C@H]2[C@@H]([C@H](O)c2c3cccc2)C1)c1ccc(C)cc1.S(=O)(=O)(/N=C\1N2[C@@H](c3ccccc3)C(=O)N3[C@@H]2[C@H]([C@@H](O)c2c3cccc2)C1)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 | 9.7606 ± 0.0004 Å |
| b | 11.2605 ± 0.0004 Å |
| c | 13.1835 ± 0.0005 Å |
| α | 104.075 ± 0.002° |
| β | 110.344 ± 0.002° |
| γ | 93.56 ± 0.002° |
| Cell volume | 1300.57 ± 0.09 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0401 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.1063 |
| Weighted residual factors for all reflections included in the refinement | 0.1087 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| 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. |
4120045.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. |
4120045.cif |
| 104953 | 2014-03-11 | cif/ Adding structures of 4120045 via cif-deposit CGI script. |
4120045.cif |
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Users of the data should acknowledge the original authors of the
structural data.