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Information card for entry 4120044
Preview
| Coordinates | 4120044.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 9R,10R,14S,18R-9-Hydroxy-14-(4-(1H-pyrrol-1-yl)butyl)-5- (4-methylbenzenesulfonylimino)-1,17-benzo-15-oxo-13,16- diazapentacyclo[7.7.1.110,16.013,18.05,17]octadec- 1,3,5(17)-triene |
|---|---|
| Formula | C31 H34 N4 O4 S |
| Calculated formula | C31 H34 N4 O4 S |
| SMILES | S(=O)(=O)(c1ccc(cc1)C)/N=C/1C[C@@H]2[C@H]3N(C(=O)[C@H](CCCCn4cccc4)N13)c1cccc3c1[C@@]2(O)CCC3.S(=O)(=O)(c1ccc(cc1)C)/N=C/1C[C@H]2[C@@H]3N(C(=O)[C@@H](CCCCn4cccc4)N13)c1cccc3c1[C@]2(O)CCC3 |
| 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 | 9.5559 ± 0.0005 Å |
| b | 11.9955 ± 0.0007 Å |
| c | 13.3585 ± 0.0007 Å |
| α | 96.649 ± 0.003° |
| β | 109.34 ± 0.002° |
| γ | 100.316 ± 0.003° |
| Cell volume | 1395.98 ± 0.14 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 | 0.055 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.2249 |
| Weighted residual factors for all reflections included in the refinement | 0.245 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.161 |
| 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. |
4120044.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. |
4120044.cif |
| 104951 | 2014-03-11 | cif/ Adding structures of 4120044 via cif-deposit CGI script. |
4120044.cif |
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Users of the data should acknowledge the original authors of the
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