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Information card for entry 4113075
Preview
| Coordinates | 4113075.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H28 Br2 O6 |
|---|---|
| Calculated formula | C38 H28 Br2 O6 |
| SMILES | Brc1ccc(C(=O)OC[C@H]2[C@@H]([C@@H](OC(=O)c3ccc(Br)cc3)[C@@]3(O)c4ccccc4O[C@@]23c2ccccc2)c2ccccc2)cc1.Brc1ccc(C(=O)OC[C@@H]2[C@H]([C@H](OC(=O)c3ccc(Br)cc3)[C@]3(O)c4ccccc4O[C@]23c2ccccc2)c2ccccc2)cc1 |
| Title of publication | A Biomimetic Approach to the Rocaglamides Employing Photogeneration of Oxidopyryliums Derived from 3-Hydroxyflavones |
| Authors of publication | Baudouin Gerard; Guilford Jones; John A. Porco |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2004 |
| Journal volume | 126 |
| Pages of publication | 13620 - 13621 |
| a | 25.4111 ± 0.001 Å |
| b | 16.5031 ± 0.0006 Å |
| c | 16.4599 ± 0.0006 Å |
| α | 90° |
| β | 106.677 ± 0.001° |
| γ | 90° |
| Cell volume | 6612.3 ± 0.4 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.094 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.1001 |
| Weighted residual factors for all reflections included in the refinement | 0.1169 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4113075.cif |
| 178901 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/30. |
4113075.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113075.cif |
| 65495 | 2012-09-05 | cif/ Adding structures of 4113075 via cif-deposit CGI script. |
4113075.cif |
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Users of the data should acknowledge the original authors of the
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