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Information card for entry 4036444
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Coordinates | 4036444.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 1-((1R,2R,4S,5S,8r)-8-Phenyltricyclo[3.2.1.0^2,4^]octan-8-yl) ethan-1-one |
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Formula | C16 H18 O |
Calculated formula | C16 H18 O |
SMILES | O=C(C1([C@@H]2[C@H]3C[C@H]3[C@H]1CC2)c1ccccc1)C |
Title of publication | Intermolecular Reactions of a Foiled Carbene with Carbonyl Compounds: The Effects of Trishomocyclopropyl Stabilization. |
Authors of publication | Apeland, Ingrid Malene; Rosenberg, Murray G.; Arion, Vladimir B.; Kählig, Hanspeter; Brinker, Udo H. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2015 |
Journal volume | 80 |
Journal issue | 23 |
Pages of publication | 11877 - 11887 |
a | 6.132 ± 0.0002 Å |
b | 10.695 ± 0.0003 Å |
c | 18.0264 ± 0.0005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1182.2 ± 0.06 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 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 | 0.061 |
Residual factor for significantly intense reflections | 0.044 |
Weighted residual factors for significantly intense reflections | 0.1008 |
Weighted residual factors for all reflections included in the refinement | 0.1099 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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