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Information card for entry 4028095
Preview
Coordinates | 4028095.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H20 O3 S |
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Calculated formula | C21 H20 O3 S |
SMILES | c12c(cccc1)O[C@]1(C[C@@H]2C2=C(CC(CC2=O)(C)C)O1)c1cccs1.c12c(cccc1)O[C@@]1(C[C@H]2C2=C(CC(CC2=O)(C)C)O1)c1cccs1 |
Title of publication | Stereoselective Synthesis of 2,8-Dioxabicyclo[3.3.1]nonane Derivatives via a Sequential Michael Addition/Bicyclization Reaction |
Authors of publication | Guodong Yin; Tianbing Ren; Yin Rao; Yifan Zhou; Zhexian Li; Wenming Shu; Anxin Wu |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 3132 - 3141 |
a | 11.5257 ± 0.0018 Å |
b | 9.4236 ± 0.0015 Å |
c | 17.54 ± 0.003 Å |
α | 90° |
β | 107.883 ± 0.002° |
γ | 90° |
Cell volume | 1813 ± 0.5 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 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 | 0.0573 |
Residual factor for significantly intense reflections | 0.0509 |
Weighted residual factors for significantly intense reflections | 0.1521 |
Weighted residual factors for all reflections included in the refinement | 0.165 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
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/4028095.html
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