Information card for entry 7152690

Structure parameters

• Formula: C19 H24 N2 O2
• Calculated formula: C19 H24 N2 O2
• SMILES: N12[C@]3(CCC[C@H]1COCc1ccccc1)CCC[C@@H]([C@@H]3C#N)O2
• Title of publication: Intramolecular nitrone dipolar cycloadditions: control of regioselectivity and synthesis of naturally-occurring spirocyclic alkaloids.
• Authors of publication: Hodges, Alastair J.; Adams, Joseph P.; Bond, Andrew D.; Holmes, Andrew B.; Press, Neil J.; Roughley, Stephen D.; Ryan, John H.; Saubern, Simon; Smith, Catherine J.; Turnbull, Michael D.; Newton, Annabella F.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 45
• Pages of publication: 8963 - 8974
• a: 8.4675 ± 0.0015 Å
• b: 11.662 ± 0.002 Å
• c: 8.682 ± 0.0016 Å
• α: 90°
• β: 103.279 ± 0.005°
• γ: 90°
• Cell volume: 834.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0745
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.6885 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No