Information card for entry 1543571

Structure parameters

• Formula: C20 H26 N2 O2
• Calculated formula: C20 H26 N2 O2
• SMILES: C(#N)[C@@H]1CCCC[C@@]21CC[C@H](C(=O)OCC)N2Cc1ccccc1.C(#N)[C@H]1CCCC[C@]21CC[C@@H](C(=O)OCC)N2Cc1ccccc1
• Title of publication: Synthesis of Fasicularin.
• Authors of publication: Kaga, Atsushi; Tnay, Ya Lin; Chiba, Shunsuke
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 14
• Pages of publication: 3506 - 3508
• a: 7.5726 ± 0.0019 Å
• b: 10.186 ± 0.003 Å
• c: 12.215 ± 0.003 Å
• α: 100.996 ± 0.008°
• β: 93.41 ± 0.008°
• γ: 103.373 ± 0.007°
• Cell volume: 894.5 ± 0.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No