Information card for entry 2009532

Structure parameters

• Formula: C21 H22 N2 O2
• Calculated formula: C21 H22 N2 O2
• SMILES: O=C1C[C@@H]2OCCC3=CN4[C@@H]5[C@@]6([C@@H](N1c1ccccc61)[C@H]2[C@H]3C5)CC4
• Title of publication: Structure of neostrychnine. An enamine with a bridgehead nitrogen which undergoes efficient chemical reaction with singlet oxygen
• Authors of publication: Beddoes, R.L.; Gorman, A.A.; Prescott, A.L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 3
• Pages of publication: 447 - 450
• a: 7.974 ± 0.004 Å
• b: 11.96 ± 0.004 Å
• c: 16.482 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1571.9 ± 1.2 ų
• Cell temperature: 294 K
• Number of distinct elements: 4
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.044
• Goodness-of-fit parameter for significantly intense reflections: 1.787
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No