Information card for entry 1504089

Structure parameters

• Common name: polycyclic hemiacetal
• Chemical name: 3-hydroxy-8-(4-pyridyl)-1-(2-thienyl)-2-oxatricyclo[5.2.1.0(4,9)]decane
• Formula: C18 H19 N O3
• Calculated formula: C18 H19 N O3
• SMILES: o1c(ccc1)[C@@]12O[C@@H](O)[C@H]3[C@@H]1[C@H](c1ccncc1)[C@@H](C2)CC3.o1c(ccc1)[C@]12O[C@H](O)[C@@H]3[C@H]1[C@@H](c1ccncc1)[C@H](C2)CC3
• 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: 10.6641 ± 0.0001 Å
• b: 7.8382 ± 0.0001 Å
• c: 18.3358 ± 0.0002 Å
• α: 90°
• β: 95.948 ± 0.001°
• γ: 90°
• Cell volume: 1524.39 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0554
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No