Information card for entry 1543570

Structure parameters

• Formula: C19 H31 N O
• Calculated formula: C19 H31 N O
• SMILES: [C@H]1(CC[C@]23CCCC[C@@H]2CC[C@@H](C#CCCCC)N13)CO.[C@@H]1(CC[C@@]23CCCC[C@H]2CC[C@H](C#CCCCC)N13)CO
• 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: 9.3417 ± 0.0009 Å
• b: 19.5128 ± 0.0015 Å
• c: 9.2588 ± 0.0011 Å
• α: 90°
• β: 99.685 ± 0.007°
• γ: 90°
• Cell volume: 1663.7 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0768
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No