Information card for entry 7204352

Structure parameters

• Formula: C12 H18 N2 O2
• Calculated formula: C12 H18 N2 O2
• SMILES: O1N2[C@@]3(CCC[C@H]1[C@H]3C#N)CCC[C@H]2CO
• Title of publication: Nitrone dipolar cycloaddition routes to piperidines and indolizidines. Part 9. Formal synthesis of (–)-pinidine and total synthesis of (–)-histrionicotoxin, (+)-histrionicotoxin and (–)-histrionicotoxin 235A
• Authors of publication: Davison, Edwin C.; Fox, Martin E.; Holmes, Andrew B.; Roughley, Stephen D.; Smith, Catherine J.; Williams, Geoffrey M.; Davies, John E.; Raithby, Paul R.; Adams, Joseph P.; Forbes, Ian T.; Press, Neil J.; Thompson, Mervyn J.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2002
• Journal issue: 12
• Pages of publication: 1494 - 1514
• a: 6.949 ± 0.002 Å
• b: 14.011 ± 0.004 Å
• c: 12.055 ± 0.003 Å
• α: 90°
• β: 93.6 ± 0.02°
• γ: 90°
• Cell volume: 1171.4 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0719
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.1552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.273
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No