Information card for entry 4025768

Structure parameters

• Chemical name: Methyl 9-Oxo-3α-phenyl-2,4-dioxabicyclo[3.3.1]nonane-7β-carboxylate
• Formula: C15 H16 O5
• Calculated formula: C15 H16 O5
• SMILES: C1(=O)[C@@H]2CC(C[C@H]1OC(c1ccccc1)O2)C(=O)OC.C1(=O)[C@H]2CC(C[C@@H]1OC(c1ccccc1)O2)C(=O)OC
• 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: 5.9584 ± 0.0003 Å
• b: 11.0045 ± 0.0004 Å
• c: 39.4196 ± 0.0018 Å
• α: 90°
• β: 91.223 ± 0.001°
• γ: 90°
• Cell volume: 2584.1 ± 0.2 ų
• 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: 0.1214
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.1591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No