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Information card for entry 4513558
Preview
| Coordinates | 4513558.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (1S,2R,3aS,4R,9aR)-ethyl 4-(tert-butyldimethylsilyloxy)-2-hydroxy-8-methoxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalene-1-carboxylate |
|---|---|
| Formula | C23 H36 O5 Si |
| Calculated formula | C23 H36 O5 Si |
| SMILES | [Si](O[C@H]1c2c(c(OC)ccc2)C[C@@H]2[C@@H]1C[C@H]([C@H]2C(=O)OCC)O)(C(C)(C)C)(C)C.[Si](O[C@@H]1c2c(c(OC)ccc2)C[C@H]2[C@H]1C[C@@H]([C@@H]2C(=O)OCC)O)(C(C)(C)C)(C)C |
| Title of publication | Regio- and Stereocontrolled Dieckmann Approach to Treprostinil-Inspired, Polycyclic Scaffold For Building Macrocyclic Diversity. |
| Authors of publication | Chamakuri, Srinivas; Jogula, Srinvas; Arya, Prabhat |
| Journal of publication | ACS combinatorial science |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 8 |
| Pages of publication | 437 - 441 |
| a | 35.945 ± 0.005 Å |
| b | 7.1685 ± 0.001 Å |
| c | 24.167 ± 0.003 Å |
| α | 90° |
| β | 130.561 ± 0.002° |
| γ | 90° |
| Cell volume | 4730.9 ± 1.1 Å3 |
| Cell temperature | 571 ± 2 K |
| Ambient diffraction temperature | 571 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0943 |
| Residual factor for significantly intense reflections | 0.062 |
| Weighted residual factors for significantly intense reflections | 0.157 |
| Weighted residual factors for all reflections included in the refinement | 0.1771 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4513558.cif |
| 153916 | 2015-09-04 | cif/ Adding structures of 4513558 via cif-deposit CGI script. |
4513558.cif |
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Users of the data should acknowledge the original authors of the
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