Information card for entry 1504092

Structure parameters

• Common name: tetracyclic oxetane
• Chemical name: exo-11-benzoyl-4-phenyl3-oxatetracyclo[4.3.2.0(4,10).0(7,9)]undecane
• Formula: C23 H20 O2
• Calculated formula: C23 H20 O2
• SMILES: O=C(c1ccccc1)[C@@H]1[C@H]2[C@@]3(O[C@H]4[C@@H]3[C@@H]1[C@H]1[C@@H]([C@@H]24)C1)c1ccccc1.O=C([C@H]1[C@@H]2[C@]3(O[C@@H]4[C@H]3[C@H]1[C@@H]1[C@H]([C@H]24)C1)c1ccccc1)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: 16.7615 ± 0.0005 Å
• b: 10.1571 ± 0.0003 Å
• c: 20.7291 ± 0.0006 Å
• α: 90°
• β: 108.722 ± 0.002°
• γ: 90°
• Cell volume: 3342.36 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1191
• Residual factor for significantly intense reflections: 0.0916
• Weighted residual factors for significantly intense reflections: 0.2405
• Weighted residual factors for all reflections included in the refinement: 0.2761
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No