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Information card for entry 4025767
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Coordinates | 4025767.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | JC2-019 |
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Chemical name | Methyl 3,3-Dimethyl-9-oxo-2,4-dioxabicyclo[3.3.1]nonane-7β-carboxylate |
Formula | C11 H16 O5 |
Calculated formula | C11 H16 O5 |
SMILES | O=C1[C@H]2OC(O[C@@H]1CC(C2)C(=O)OC)(C)C |
Title of publication | Stereoselective α,α'-Annelation Reactions of 1,3-Dioxan-5-ones |
Authors of publication | Tyrone C. Casey; Julie Carlisle; Patrizia Tisselli; Louise Male; Neil Spencer; Richard S. Grainger |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2010 |
Journal volume | 75 |
Pages of publication | 7461 - 7464 |
a | 6.0448 ± 0.0002 Å |
b | 8.1728 ± 0.0003 Å |
c | 22.5871 ± 0.0008 Å |
α | 90° |
β | 91.388 ± 0.001° |
γ | 90° |
Cell volume | 1115.54 ± 0.07 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 3 |
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 | 0.0521 |
Residual factor for significantly intense reflections | 0.0397 |
Weighted residual factors for significantly intense reflections | 0.1083 |
Weighted residual factors for all reflections included in the refinement | 0.1161 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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