Information card for entry 4028761

Structure parameters

• Common name: 2,8-Dioxabicyclo[3.3.1]nonane
• 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 ų
• 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