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Information card for entry 4132720
Preview
Coordinates | 4132720.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H21 F O2 |
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Calculated formula | C18 H21 F O2 |
SMILES | c1(ccc(cc1)[C@]1(C)[C@H]2[C@]3(C(=O)[C@](CO1)(C)[C@@H](C2)C3)C)F |
Title of publication | Rearrangement of Hydroxylated Pinene Derivatives to Fenchone-Type Frameworks: Computational Evidence for Dynamically-Controlled Selectivity. |
Authors of publication | Blümel, Marcus; Nagasawa, Shota; Blackford, Katherine; Hare, Stephanie R.; Tantillo, Dean J.; Sarpong, Richmond |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2018 |
Journal volume | 140 |
Journal issue | 29 |
Pages of publication | 9291 - 9298 |
a | 7.6488 ± 0.0001 Å |
b | 14.2419 ± 0.0001 Å |
c | 28.2187 ± 0.0002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3073.96 ± 0.05 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0305 |
Residual factor for significantly intense reflections | 0.0296 |
Weighted residual factors for significantly intense reflections | 0.0754 |
Weighted residual factors for all reflections included in the refinement | 0.076 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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