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Information card for entry 4134289
Preview
| Coordinates | 4134289.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C132 H176 Br2 O13 |
|---|---|
| Calculated formula | C132 H176 Br2 O13 |
| Title of publication | Molecular Recognition and Cocrystallization of Methylated and Halogenated Fragments of Danicalipin A by Enantiopure Alleno-Acetylenic Cage Receptors. |
| Authors of publication | Gropp, Cornelius; Fischer, Stefan; Husch, Tamara; Trapp, Nils; Carreira, Erick M.; Diederich, François |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| Journal volume | 142 |
| Journal issue | 10 |
| Pages of publication | 4749 - 4755 |
| a | 43.9781 ± 0.0005 Å |
| b | 18.7317 ± 0.0002 Å |
| c | 15.60869 ± 0.00016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 12858.2 ± 0.2 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.089 |
| Residual factor for significantly intense reflections | 0.0819 |
| Weighted residual factors for significantly intense reflections | 0.2392 |
| Weighted residual factors for all reflections included in the refinement | 0.2469 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4134289.cif |
| 250050 | 2020-04-04 | cif/ Updating files of 4134283, 4134284, 4134285, 4134286, 4134287, 4134288, 4134289, 4134290, 4134291, 4134292, 4134293, 4134294, 4134295, 4134296, 4134297, 4134298 Original log message: Adding full bibliography for 4134283--4134298.cif. |
4134289.cif |
| 248603 | 2020-03-03 | cif/ Adding structures of 4134289 via cif-deposit CGI script. |
4134289.cif |
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Users of the data should acknowledge the original authors of the
structural data.