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Information card for entry 4036758
Preview
Coordinates | 4036758.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C15 H20 O3 |
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Calculated formula | C15 H20 O3 |
SMILES | CC1=C2[C@](CC[C@@H]3[C@H]2OC(=O)[C@H]3C)(C)CCC1=O |
Title of publication | Synthesis and Comprehensive Structural and Chiroptical Characterization of Enones Derived from (-)-α-Santonin by Experiment and Theory. |
Authors of publication | Masnyk, Marek; Butkiewicz, Aleksandra; Górecki, Marcin; Luboradzki, Roman; Bannwarth, Christoph; Grimme, Stefan; Frelek, Jadwiga |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 11 |
Pages of publication | 4588 - 4600 |
a | 8.5748 ± 0.0003 Å |
b | 10.793 ± 0.0005 Å |
c | 28.438 ± 0.001 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2631.87 ± 0.18 Å3 |
Cell temperature | 100 ± 1 K |
Ambient diffraction temperature | 100 ± 1 K |
Number of distinct elements | 3 |
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 | 0.047 |
Residual factor for significantly intense reflections | 0.0449 |
Weighted residual factors for significantly intense reflections | 0.1271 |
Weighted residual factors for all reflections included in the refinement | 0.1281 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.165 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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