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Information card for entry 4113074
Preview
| Coordinates | 4113074.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C50 H43 Br O6 |
|---|---|
| Calculated formula | C50 H43 Br O6 |
| SMILES | Brc1ccc(C(=O)O[C@H]2[C@]3(O)[C@H]([C@@H]([C@]2(Oc2c3cccc2)c2ccccc2)c2ccccc2)C(=O)OC)cc1.c1ccccc1.c1ccccc1.c1ccccc1.Brc1ccc(C(=O)O[C@@H]2[C@@]3(O)[C@@H]([C@H]([C@@]2(Oc2c3cccc2)c2ccccc2)c2ccccc2)C(=O)OC)cc1.c1ccccc1.c1ccccc1.c1ccccc1 |
| 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 | 12.027 ± 0.002 Å |
| b | 27.228 ± 0.005 Å |
| c | 12.927 ± 0.002 Å |
| α | 90° |
| β | 95.966 ± 0.004° |
| γ | 90° |
| Cell volume | 4210.3 ± 1.2 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 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 | 0.2038 |
| Residual factor for significantly intense reflections | 0.0655 |
| Weighted residual factors for significantly intense reflections | 0.1101 |
| Weighted residual factors for all reflections included in the refinement | 0.1455 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| 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. |
4113074.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. |
4113074.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113074.cif |
| 65494 | 2012-09-05 | cif/ Adding structures of 4113074 via cif-deposit CGI script. |
4113074.cif |
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Users of the data should acknowledge the original authors of the
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