Information card for entry 4124295

Structure parameters

• Formula: C21 H32 Cl N O2
• Calculated formula: C21 H32 Cl N O2
• SMILES: [Cl-].O=C1O[C@H](C=C1[C@@H]1C(=CC[C@@H]2CCCC[C@@H]12)[C@H]1[NH2+][C@@H](C)CCC1)C
• Title of publication: Total Synthesis of the Galbulimima Alkaloids Himandravine and GB17 Using Biomimetic Diels-Alder Reactions of Double Diene Precursors.
• Authors of publication: Larson, Reed T.; Pemberton, Ryan P.; Franke, Jenna M.; Tantillo, Dean J.; Thomson, Regan J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 34
• Pages of publication: 11197 - 11204
• a: 22.3539 ± 0.0006 Å
• b: 22.3539 ± 0.0006 Å
• c: 7.4198 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3210.92 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.98 K
• Number of distinct elements: 5
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.0229
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No