Information card for entry 7152689

Structure parameters

• Formula: C11 H16 N2 O
• Calculated formula: C11 H16 N2 O
• SMILES: O1N2[C@]3(CCCC2)CCC[C@@H]3[C@@H]1C#N.O1N2[C@@]3(CCCC2)CCC[C@H]3[C@H]1C#N
• 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: 9.6609 ± 0.0009 Å
• b: 11.5354 ± 0.0011 Å
• c: 9.136 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1018.14 ± 0.15 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No