Information card for entry 7159797

Structure parameters

• Chemical name: halichonadin C
• Formula: C16 H25 N
• Calculated formula: C16 H25 N
• SMILES: [N]([C@H]1[C@H](C(C)C)CC[C@@]2([C@@H]1C(=C)CCC2)C)#[C].[N]([C@@H]1[C@@H](C(C)C)CC[C@]2([C@H]1C(=C)CCC2)C)#[C]
• Title of publication: First synthesis of (±)-halichonadins A-D.
• Authors of publication: Fujita, Ryohei; Ooka, Kaito; Wasada, Hiroaki; Ichikawa, Yoshiyasu; Hosokawa, Seijiro
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 9
• Pages of publication: 1901 - 1906
• a: 9.5724 ± 0.0002 Å
• b: 19.816 ± 0.0004 Å
• c: 7.5951 ± 0.0001 Å
• α: 90°
• β: 100.166 ± 0.002°
• γ: 90°
• Cell volume: 1418.07 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• 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: 0.0481
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No