Information card for entry 4122798

Structure parameters

• Formula: C25 H29 N3 O6 S
• Calculated formula: C25 H29 N3 O6 S
• SMILES: S(=O)(=O)(N1CC[C@H](C2=C[C@@](CC2)(CCC1)CC)c1ccccc1N(=O)=O)c1ccccc1N(=O)=O.S(=O)(=O)(N1CC[C@@H](C2=C[C@](CC2)(CCC1)CC)c1ccccc1N(=O)=O)c1ccccc1N(=O)=O
• Title of publication: Unified strategy to monoterpene indole alkaloids: total syntheses of (±)-goniomitine, (±)-1,2-dehydroaspidospermidine, (±)-aspidospermidine, (±)-vincadifformine, and (±)-kopsihainanine a.
• Authors of publication: Wagnières, Olivier; Xu, Zhengren; Wang, Qian; Zhu, Jieping
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 42
• Pages of publication: 15102 - 15108
• a: 8.0074 ± 0.0003 Å
• b: 11.6089 ± 0.0006 Å
• c: 13.7965 ± 0.0008 Å
• α: 86.976 ± 0.004°
• β: 78.153 ± 0.004°
• γ: 73.826 ± 0.004°
• Cell volume: 1205.47 ± 0.11 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No