Information card for entry 1507669

Structure parameters

• Formula: C13 H14 N2 O3
• Calculated formula: C13 H14 N2 O3
• SMILES: N12C(=O)CN=C(OC)[C@@H]1CO[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: 5.6319 ± 0.0002 Å
• b: 8.9756 ± 0.0004 Å
• c: 12.0986 ± 0.0005 Å
• α: 90°
• β: 103.23 ± 0.002°
• γ: 90°
• Cell volume: 595.35 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.023
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No