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Information card for entry 1544342
Preview
| Coordinates | 1544342.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H26 F10 O6 |
|---|---|
| Calculated formula | C38 H26 F10 O6 |
| SMILES | Fc1c(c2c3c4cc(OC)c(OC)c(OC)c4c4c(c3cc(c2c2c(F)c(F)c(F)c(F)c2F)C)cc(OC)c(OC)c4)c(F)c(F)c(F)c1F.O=C(OCC)C |
| 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 | 8.1826 ± 0.0009 Å |
| b | 25.666 ± 0.003 Å |
| c | 31.715 ± 0.004 Å |
| α | 90° |
| β | 95.407 ± 0.002° |
| γ | 90° |
| Cell volume | 6631 ± 1.4 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.077 |
| Residual factor for significantly intense reflections | 0.0545 |
| Weighted residual factors for significantly intense reflections | 0.1366 |
| Weighted residual factors for all reflections included in the refinement | 0.1502 |
| 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 | 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. |
1544342.cif |
| 217275 | 2019-07-26 | cif/1 Fixing Z values and formulae |
1544342.cif |
| 187965 | 2016-11-06 | cif/ Updating files of 1544342, 1544343 Original log message: Adding full bibliography for 1544342--1544343.cif. |
1544342.cif |
| 187508 | 2016-10-23 | cif/ Adding structures of 1544342 via cif-deposit CGI script. |
1544342.cif |
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Users of the data should acknowledge the original authors of the
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