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Information card for entry 4117110
Preview
Coordinates | 4117110.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C17 H22 O Ti |
---|---|
Calculated formula | C17 H22 O Ti |
SMILES | [Ti]123456789(O[C@@H]%10[C@H](CC[C@@H]%10C1)C)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]9[cH]8[cH]7[cH]61.[Ti]123456789(O[C@H]%10[C@@H](CC[C@H]%10C1)C)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]9[cH]8[cH]7[cH]61 |
Title of publication | Direct Synthesis of Fused, Bicyclic γ-Butyrolactones via Tandem Reductive Cyclization-Carbonylation of Tethered Enals and Enones |
Authors of publication | William E. Crowe; An T. Vu |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 1996 |
Journal volume | 118 |
Pages of publication | 1557 - 1558 |
a | 12.321 ± 0.006 Å |
b | 10.28 ± 0.005 Å |
c | 12.601 ± 0.007 Å |
α | 90° |
β | 112.79 ± 0.05° |
γ | 90° |
Cell volume | 1471.4 ± 1.4 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0823 |
Residual factor for significantly intense reflections | 0.0657 |
Weighted residual factors for all reflections | 0.265 |
Weighted residual factors for significantly intense reflections | 0.1678 |
Goodness-of-fit parameter for all reflections | 1.156 |
Goodness-of-fit parameter for significantly intense reflections | 1.165 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4117110.html
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Users of the data should acknowledge the original authors of the
structural data.