Information card for entry 7104147

Structure parameters

• Formula: C10 H15 N O
• Calculated formula: C10 H15 N O
• SMILES: [C@H]1(C[C@H]([C@H]2CCCCN12)O)C#C
• Title of publication: The asymmetric total synthesis of (-)-securinine.
• Authors of publication: Dhudshia, Bhartesh; Cooper, Benjamin F T; Macdonald, Charles L B; Thadani, Avinash N
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 4
• Pages of publication: 463 - 465
• a: 7.4042 ± 0.001 Å
• b: 8.5718 ± 0.0011 Å
• c: 14.7778 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 937.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No