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Information card for entry 7152759
Preview
| Coordinates | 7152759.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H22 O7 S |
|---|---|
| Calculated formula | C31 H22 O7 S |
| SMILES | c12oc(=O)c(c(O)c1cccc2)C1c2c3ccccc3ccc2Oc2c3ccccc3oc(=O)c12.S(=O)(C)C |
| Title of publication | A diastereoselective synthesis of pyrano fused coumarins via organocatalytic three-component reaction. |
| Authors of publication | Ahadi, Somayeh; Zolghadr, Mahdi; Khavasi, Hamid Reza; Bazgir, Ayoob |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2013 |
| Journal volume | 11 |
| Journal issue | 2 |
| Pages of publication | 279 - 286 |
| a | 10.399 ± 0.003 Å |
| b | 11.235 ± 0.003 Å |
| c | 13.089 ± 0.003 Å |
| α | 107.753 ± 0.019° |
| β | 101.4 ± 0.02° |
| γ | 110.87 ± 0.02° |
| Cell volume | 1277.7 ± 0.7 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2709 |
| Residual factor for significantly intense reflections | 0.1168 |
| Weighted residual factors for significantly intense reflections | 0.2262 |
| Weighted residual factors for all reflections included in the refinement | 0.2969 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7152759.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7152759.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7152759.cif |
| 73757 | 2013-02-21 | cif/ Adding structures of 7152759 via cif-deposit CGI script. |
7152759.cif |
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Users of the data should acknowledge the original authors of the
structural data.