Information card for entry 7115444

Structure parameters

• Formula: C12 H15 N O3
• Calculated formula: C12 H15 N O3
• SMILES: O[C@H]1C[C@@]23OC(=O)C=C3C[C@H]1N1[C@@H]2CCC1
• Title of publication: Total synthesis of securinega alkaloids (‒)-norsecurinine, (‒)-niruroidine and (‒)-flueggine A
• Authors of publication: Nan Ma; Yiwu Yao; Bing-Xin Zhao; Ying Wang; Wen-Cai Ye; Sheng Jiang
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 9284
• a: 5.80812 ± 0.00019 Å
• b: 8.2156 ± 0.0003 Å
• c: 21.4801 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1024.97 ± 0.06 ų
• Cell temperature: 173.01 ± 0.1 K
• Ambient diffraction temperature: 173.01 ± 0.1 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: 0.0316
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No