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Information card for entry 4028761
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Coordinates | 4028761.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 2,8-Dioxabicyclo[3.3.1]nonane |
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Chemical name | 5-acetyl-8-bromo-4-methyl-6H-2,6-methanobenzo[d][1,3]dioxocine-11-carboxylate |
Formula | C17 H17 Br O5 |
Calculated formula | C17 H17 Br O5 |
SMILES | Brc1ccc2O[C@H]3OC(=C([C@@H](c2c1)[C@@H]3C(=O)OCC)C(=O)C)C.Brc1ccc2O[C@@H]3OC(=C([C@H](c2c1)[C@H]3C(=O)OCC)C(=O)C)C |
Title of publication | Synthesis of 2,8-Dioxabicyclo[3.3.1]nonane Derivatives via a Sequential Knoevenagel Condensation and Hetero-Diels-Alder Reaction in an Aqueous Medium |
Authors of publication | Venu Srinivas; Mamoru Koketsu |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 11612 - 11617 |
a | 23.335 ± 0.006 Å |
b | 6.2952 ± 0.0015 Å |
c | 23.129 ± 0.006 Å |
α | 90° |
β | 107.557 ± 0.003° |
γ | 90° |
Cell volume | 3239.3 ± 1.4 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0419 |
Residual factor for significantly intense reflections | 0.0346 |
Weighted residual factors for significantly intense reflections | 0.1144 |
Weighted residual factors for all reflections included in the refinement | 0.1242 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.913 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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