Information card for entry 1507670

Structure parameters

• Formula: C23 H22 N2 O4
• Calculated formula: C23 H22 N2 O4
• SMILES: O=C1N2[C@]3(C(OC)=N[C@]41Cc1ccccc1OC[C@@H]4C3)CO[C@@H]2c1ccccc1
• Title of publication: Efficient entry to the [2.2.2]-diazabicyclic ring system via diastereoselective domino reaction sequence.
• Authors of publication: Margrey, Kaila A.; Chinn, Alex J.; Laws, Stephen W.; Pike, Robert D.; Scheerer, Jonathan R.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 2458 - 2461
• a: 7.0219 ± 0.0001 Å
• b: 13.942 ± 0.0002 Å
• c: 19.6816 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1926.82 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0239
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No