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Information card for entry 1517671
Preview
| Coordinates | 1517671.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H19 F O2 |
|---|---|
| Calculated formula | C22 H19 F O2 |
| SMILES | c1cccc(c1F)[C@H]1[C@@H]2[C@@H]3C[C@H]1C(=C[C@@H]3c1c2cccc1)C(=O)OC.c1cccc(c1F)[C@@H]1[C@H]2[C@H]3C[C@@H]1C(=C[C@H]3c1c2cccc1)C(=O)OC |
| Title of publication | Synthesis of a novel polycyclic ring scaffold with antimitotic properties via a selective domino Heck–Suzuki reaction |
| Authors of publication | Alza, Esther; Laraia, Luca; Ibbeson, Brett M.; Collins, Súil; Galloway, Warren R. J. D.; Stokes, Jamie E.; Venkitaraman, Ashok R.; Spring, David R. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 1 |
| Pages of publication | 390 |
| a | 15.5436 ± 0.0006 Å |
| b | 8.7069 ± 0.0003 Å |
| c | 12.5382 ± 0.0003 Å |
| α | 90° |
| β | 92.769 ± 0.001° |
| γ | 90° |
| Cell volume | 1694.9 ± 0.1 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 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 | 0.0782 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.0945 |
| Weighted residual factors for all reflections included in the refinement | 0.1012 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.906 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1517671.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1517671.cif |
| 130974 | 2015-02-04 | cif/ Updating files of 1517671 Original log message: Adding full bibliography for 1517671.cif. |
1517671.cif |
| 123651 | 2014-09-10 | cif/ Adding structures of 1517671 via cif-deposit CGI script. |
1517671.cif |
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