Information card for entry 7104148

Structure parameters

• Common name: securinine
• Formula: C13 H15 N O2
• Calculated formula: C13 H15 N O2
• SMILES: C1(=O)C=C2C=C[C@@H]3C[C@]2([C@H]2CCCCN32)O1
• 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: 6.9876 ± 0.001 Å
• b: 9.3485 ± 0.0013 Å
• c: 16.411 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1072 ± 0.3 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: 0.0425
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No