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Information card for entry 1506118
Preview
| Coordinates | 1506118.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H21 N O5 S |
|---|---|
| Calculated formula | C19 H21 N O5 S |
| SMILES | S(=O)(=O)(N1C(=O)C[C@H]2[C@]1(/C=C\C(=O)OC)CCC=C2)c1ccc(cc1)C.S(=O)(=O)(N1C(=O)C[C@@H]2[C@@]1(/C=C\C(=O)OC)CCC=C2)c1ccc(cc1)C |
| Title of publication | Total syntheses of (±)-β-erythroidine and (±)-8-oxo-β-erythroidine by an intramolecular Diels-Alder cycloaddition of a 2-amidoacrolein |
| Authors of publication | He, Yong; Funk, Raymond L. |
| Journal of publication | Organic Letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 17 |
| Pages of publication | 3689 - 3692 |
| a | 8.357 ± 0.004 Å |
| b | 17.641 ± 0.009 Å |
| c | 12.509 ± 0.007 Å |
| α | 90° |
| β | 102.708 ± 0.009° |
| γ | 90° |
| Cell volume | 1799 ± 1.6 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0935 |
| Residual factor for significantly intense reflections | 0.0647 |
| Weighted residual factors for significantly intense reflections | 0.1339 |
| Weighted residual factors for all reflections included in the refinement | 0.148 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1506118.cif |
| 218637 | 2019-09-20 | cif/1/ Updated bibliographic information in entries 1506116-1506119, 1513313, 1516756. |
1506118.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1506118.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506118.cif |
| 48009 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506118 via cif-deposit CGI script. |
1506118.cif |
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