Information card for entry 2200457

Structure parameters

• Chemical name: (1S*,4S*,5R*,8R*)-4,8-Diphenyl-3,7-dioxabicyclo[3.3.0]octan-2-one
• Formula: C18 H16 O3
• Calculated formula: C18 H16 O3
• SMILES: O1C(=O)[C@H]2[C@@H]([C@H]1c1ccccc1)CO[C@H]2c1ccccc1.O1C(=O)[C@@H]2[C@H]([C@@H]1c1ccccc1)CO[C@@H]2c1ccccc1
• Title of publication: (1<i>S</i>*,4<i>S</i>*,5<i>R</i>*,8<i>R</i>*)-4,8-Diphenyl-3,7-dioxabicyclo[3.3.0]octan-2-one
• Authors of publication: Gelbrich, Thomas; Hursthouse, Michael B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 7
• Pages of publication: o566 - o567
• a: 21.416 ± 0.001 Å
• b: 7.52 ± 0.001 Å
• c: 19.487 ± 0.001 Å
• α: 90°
• β: 117.86 ± 0.01°
• γ: 90°
• Cell volume: 2774.6 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.0731
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes