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Information card for entry 4030586
Preview
| Coordinates | 4030586.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H23 F O2 |
|---|---|
| Calculated formula | C23 H23 F O2 |
| SMILES | O1C([C@@H]2[C@H]3[C@H]4CC[C@@H]2C[C@H]4[C@@H](F)[C@@]13O)(c1ccccc1)c1ccccc1.O1C([C@H]2[C@@H]3[C@@H]4CC[C@H]2C[C@@H]4[C@H](F)[C@]13O)(c1ccccc1)c1ccccc1 |
| Title of publication | Synthesis of gem-Difluoromethylenated Polycyclic Cage Compounds. |
| Authors of publication | Masusai, Chonticha; Soorukram, Darunee; Kuhakarn, Chutima; Tuchinda, Patoomratana; Pakawatchai, Chaveng; Saithong, Saowanit; Reutrakul, Vichai; Pohmakotr, Manat |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 3 |
| Pages of publication | 1577 - 1592 |
| a | 9.5872 ± 0.0006 Å |
| b | 19.0689 ± 0.0013 Å |
| c | 9.796 ± 0.0006 Å |
| α | 90° |
| β | 97.789 ± 0.002° |
| γ | 90° |
| Cell volume | 1774.4 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.087 |
| Residual factor for significantly intense reflections | 0.0704 |
| Weighted residual factors for significantly intense reflections | 0.1603 |
| Weighted residual factors for all reflections included in the refinement | 0.1713 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.146 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030586.cif |
| 178484 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/05. |
4030586.cif |
| 132943 | 2015-03-04 | cif/ Updating files of 4030584, 4030585, 4030586, 4030587 Original log message: Adding full bibliography for 4030584--4030587.cif. |
4030586.cif |
| 130759 | 2015-02-04 | cif/ Adding structures of 4030586 via cif-deposit CGI script. |
4030586.cif |
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Users of the data should acknowledge the original authors of the
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