Information card for entry 7115443

Structure parameters

• Formula: C13.846 H13.846 Cl3.692 N0.923 O3.692
• Calculated formula: C13.8462 H13.8462 Cl3.69231 N0.923077 O3.69231
• SMILES: ClC(Cl)(Cl)COC(=O)N1[C@@H]([C@]23OC(=O)C=C3C=C[C@H](Cl)C2)CCC1
• 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: 10.2677 ± 0.00014 Å
• b: 22.1493 ± 0.0003 Å
• c: 23.3892 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5319.23 ± 0.14 ų
• Cell temperature: 108.6 ± 0.6 K
• Ambient diffraction temperature: 108.6 ± 0.6 K
• Number of distinct elements: 5
• 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: 0.0408
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0444
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No