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Information card for entry 1504195
Preview
| Coordinates | 1504195.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H13 F3 O9 S |
|---|---|
| Calculated formula | C18 H13 F3 O9 S |
| SMILES | S(=O)(=O)(Oc1cc(OC)c2c(c1)C(=O)C1=C(C2=O)[C@H]2OC(=O)C[C@H]2O[C@@H]1C)C(F)(F)F.S(=O)(=O)(Oc1cc(OC)c2c(c1)C(=O)C1=C(C2=O)[C@@H]2OC(=O)C[C@@H]2O[C@H]1C)C(F)(F)F |
| Title of publication | Unexpected regioselectivity in the synthesis of pyranonaphthoquinone via the Diels-Alder reaction. |
| Authors of publication | Cui, Yi; Jiang, Hao; Li, Zhengtao; Wu, Na; Yang, Zhen; Quan, Junmin |
| Journal of publication | Organic letters |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 20 |
| Pages of publication | 4628 - 4631 |
| a | 18.964 ± 0.005 Å |
| b | 13.633 ± 0.003 Å |
| c | 29.823 ± 0.006 Å |
| α | 90° |
| β | 92.316 ± 0.016° |
| γ | 90° |
| Cell volume | 7704 ± 3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.2491 |
| Residual factor for significantly intense reflections | 0.0895 |
| Weighted residual factors for significantly intense reflections | 0.1604 |
| Weighted residual factors for all reflections included in the refinement | 0.2147 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.211 |
| 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. |
1504195.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. |
1504195.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504195.cif |
| 39486 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1504195 via cif-deposit CGI script. |
1504195.cif |
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