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Information card for entry 1506776
Preview
| Coordinates | 1506776.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C27 H20 O6 |
|---|---|
| Calculated formula | C27 H20 O6 |
| SMILES | O=C1C2=C(C(=O)c3c1cccc3)c1c(c(O)c3ccccc3c1OC2C=C(C)C)C(=O)OC |
| Title of publication | Pericyclic reactions of prenylated naphthoquinones: biomimetic syntheses of mollugin and microphyllaquinone. |
| Authors of publication | Lumb, Jean-Philip; Trauner, Dirk |
| Journal of publication | Organic letters |
| Year of publication | 2005 |
| Journal volume | 7 |
| Journal issue | 26 |
| Pages of publication | 5865 - 5868 |
| a | 15.45 ± 0.004 Å |
| b | 9.102 ± 0.002 Å |
| c | 15.6427 ± 0.0004 Å |
| α | 90° |
| β | 109.702 ± 0.004° |
| γ | 90° |
| Cell volume | 2071 ± 0.7 Å3 |
| Cell temperature | 113.2 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 | 0.209 |
| Residual factor for significantly intense reflections | 0.0908 |
| Weighted residual factors for all reflections | 0.1194 |
| Weighted residual factors for all reflections included in the refinement | 0.0997 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.331 |
| Diffraction radiation wavelength | 0.7107 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. |
1506776.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506776.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1506776.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506776.cif |
| 50583 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506776 via cif-deposit CGI script. |
1506776.cif |
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Users of the data should acknowledge the original authors of the
structural data.