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Information card for entry 4107325
Preview
| Coordinates | 4107325.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | frowh05 |
|---|---|
| Formula | C19 H22 O7 |
| Calculated formula | C19 H22 O7 |
| SMILES | O=C1[C@@H]([C@H](C2=C1OCCC2)c1c(OC)cc(OC)cc1OC)C(=O)OC.O=C1[C@H]([C@@H](C2=C1OCCC2)c1c(OC)cc(OC)cc1OC)C(=O)OC |
| Title of publication | Polarizing the Nazarov Cyclization: The Impact of Dienone Substitution Pattern on Reactivity and Selectivity |
| Authors of publication | Wei He; Ildiko R. Herrick; Tulay A. Atesin; Patrick A. Caruana; Colleen A. Kellenberger; Alison J. Frontier |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Pages of publication | 1003 - 1011 |
| a | 10.1639 ± 0.0019 Å |
| b | 12.297 ± 0.002 Å |
| c | 14.944 ± 0.003 Å |
| α | 90° |
| β | 109.881 ± 0.001° |
| γ | 90° |
| Cell volume | 1756.5 ± 0.6 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0605 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.107 |
| Weighted residual factors for all reflections included in the refinement | 0.1143 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4107325.cif |
| 178819 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/73. |
4107325.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4107325.cif |
| 54990 | 2012-05-02 | cif/ Adding structures of 4107325 via cif-deposit CGI script. |
4107325.cif |
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Users of the data should acknowledge the original authors of the
structural data.