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Information card for entry 1544343
Preview
| Coordinates | 1544343.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H26.5 Cl2 O9.25 |
|---|---|
| Calculated formula | C28 H26.5 Cl2 O9.25 |
| SMILES | ClCCl.O=C1Oc2c3c4c1c(c(cc4c1cc(OC)c(OC)cc1c3c(OC)c(OC)c2OC)C)C(=O)OC.O |
| Title of publication | Single-Flask Multicomponent Synthesis of Highly Substituted α-Pyrones via a Sequential Enolate Arylation and Alkenylation Strategy. |
| Authors of publication | Grigalunas, Michael; Wiest, Olaf; Helquist, Paul |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 21 |
| Pages of publication | 5724 - 5727 |
| a | 27.9493 ± 0.0007 Å |
| b | 14.6228 ± 0.0004 Å |
| c | 26.5088 ± 0.0007 Å |
| α | 90° |
| β | 105.098 ± 0.001° |
| γ | 90° |
| Cell volume | 10460.1 ± 0.5 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0756 |
| Residual factor for significantly intense reflections | 0.0722 |
| Weighted residual factors for significantly intense reflections | 0.1908 |
| Weighted residual factors for all reflections included in the refinement | 0.1934 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1544343.cif |
| 217275 | 2019-07-26 | cif/1 Fixing Z values and formulae |
1544343.cif |
| 187965 | 2016-11-06 | cif/ Updating files of 1544342, 1544343 Original log message: Adding full bibliography for 1544342--1544343.cif. |
1544343.cif |
| 187509 | 2016-10-23 | cif/ Adding structures of 1544343 via cif-deposit CGI script. |
1544343.cif |
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Users of the data should acknowledge the original authors of the
structural data.