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Information card for entry 1505817
Preview
| Coordinates | 1505817.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H24 N2 O5 S |
|---|---|
| Calculated formula | C18 H24 N2 O5 S |
| SMILES | S(=O)(=O)(N1C[C@]2([C@H](CC1)CC(=O)OCC)C(=O)NCC2)c1ccccc1.S(=O)(=O)(N1C[C@@]2([C@@H](CC1)CC(=O)OCC)C(=O)NCC2)c1ccccc1 |
| Title of publication | Stereoselective furan-iminium cation cyclization in the construction of the core structure of manzamine A. |
| Authors of publication | Tokumaru, Kazuyuki; Arai, Shigeru; Nishida, Atsushi |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 1 |
| Pages of publication | 27 - 30 |
| a | 19.286 ± 0.002 Å |
| b | 8.198 ± 0.002 Å |
| c | 12.114 ± 0.002 Å |
| α | 90° |
| β | 98.967 ± 0.01° |
| γ | 90° |
| Cell volume | 1891.9 ± 0.6 Å3 |
| Cell temperature | 298.2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for all reflections included in the refinement | 0.0609 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.706 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1505817.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1505817.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505817.cif |
| 47763 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505817 via cif-deposit CGI script. |
1505817.cif |
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Users of the data should acknowledge the original authors of the
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