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Information card for entry 4030585
Preview
| Coordinates | 4030585.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H14 F2 O3 S |
|---|---|
| Calculated formula | C16 H14 F2 O3 S |
| SMILES | C1(=O)O[C@](O)([C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]12)C(F)(F)Sc1ccccc1.C1(=O)O[C@@](O)([C@H]2[C@H]3C=C[C@H](C3)[C@@H]12)C(F)(F)Sc1ccccc1 |
| 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 | 6.6313 ± 0.001 Å |
| b | 10.6643 ± 0.0017 Å |
| c | 21.166 ± 0.003 Å |
| α | 90° |
| β | 90.379 ± 0.003° |
| γ | 90° |
| Cell volume | 1496.8 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0936 |
| Residual factor for significantly intense reflections | 0.0738 |
| Weighted residual factors for significantly intense reflections | 0.1598 |
| Weighted residual factors for all reflections included in the refinement | 0.1699 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.16 |
| 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. |
4030585.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. |
4030585.cif |
| 132943 | 2015-03-04 | cif/ Updating files of 4030584, 4030585, 4030586, 4030587 Original log message: Adding full bibliography for 4030584--4030587.cif. |
4030585.cif |
| 130757 | 2015-02-04 | cif/ Adding structures of 4030585 via cif-deposit CGI script. |
4030585.cif |
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Users of the data should acknowledge the original authors of the
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