Information card for entry 1504091

Structure parameters

• Common name: oxetane
• Chemical name: 4,7-diphenyl-3-oxatricyclo[4.2.2.0(4,8)]decane
• Formula: C21 H20 O
• Calculated formula: C21 H20 O
• SMILES: O1[C@]2([C@@H]3[C@@H](c4ccccc4)[C@@H]4[C@H]2[C@H]1[C@H]3CC4)c1ccccc1.O1[C@@]2([C@H]3[C@H](c4ccccc4)[C@H]4[C@@H]2[C@@H]1[C@@H]3CC4)c1ccccc1
• Title of publication: Harvesting the strain installed by a Paternò-Büchi step in a synthetically useful way: high-yielding photoprotolytic oxametathesis in polycyclic systems.
• Authors of publication: Valiulin, Roman A.; Kutateladze, Andrei G.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 17
• Pages of publication: 3886 - 3889
• a: 21.2315 ± 0.0008 Å
• b: 6.5111 ± 0.0002 Å
• c: 10.7839 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1490.77 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1436
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1663
• Goodness-of-fit parameter for all reflections included in the refinement: 0.478
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No