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Information card for entry 4030587
Preview
Coordinates | 4030587.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C16 H14 F2 O3 S |
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Calculated formula | C16 H14 F2 O3 S |
SMILES | [C@H]12[C@@H]([C@H]([C@H](C=C1)C2)C(=O)C(F)(F)Sc1ccccc1)C(=O)O.[C@@H]12[C@H]([C@@H]([C@@H](C=C1)C2)C(=O)C(F)(F)Sc1ccccc1)C(=O)O |
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 | 8.5636 ± 0.0008 Å |
b | 9.5609 ± 0.0009 Å |
c | 10.2957 ± 0.001 Å |
α | 75.98 ± 0.002° |
β | 75.691 ± 0.002° |
γ | 72.424 ± 0.002° |
Cell volume | 765.76 ± 0.13 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1235 |
Residual factor for significantly intense reflections | 0.0789 |
Weighted residual factors for significantly intense reflections | 0.1705 |
Weighted residual factors for all reflections included in the refinement | 0.196 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4030587.html
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Users of the data should acknowledge the original authors of the
structural data.