Information card for entry 1515498

Structure parameters

• Formula: C21 H31 I2 N O4 S
• Calculated formula: C21 H31 I2 N O4 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)N1[C@H](CCI)C[C@]2(COC(C)(C)O2)[C@@H]1CCCCI.c1(ccc(cc1)C)S(=O)(=O)N1[C@@H](CCI)C[C@@]2(COC(C)(C)O2)[C@H]1CCCCI
• Title of publication: Phosphine-catalyzed one-pot isomerization of 3-alkynoates and [2 + 3]-cycloaddition with imines: formal synthesis of Securinega alkaloid (±)-allosecurinine
• Authors of publication: Sampath, Magesh; Lee, Pei-Ying Beatrix; Loh, Teck-Peng
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 10
• Pages of publication: 1988
• a: 29.1152 ± 0.0008 Å
• b: 11.5743 ± 0.0003 Å
• c: 15.8437 ± 0.0004 Å
• α: 90°
• β: 114.799 ± 0.001°
• γ: 90°
• Cell volume: 4846.8 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No