Information card for entry 7159796

Structure parameters

• Chemical name: cyanodecalin 151
• Formula: C15 H23 N O
• Calculated formula: C15 H23 N O
• SMILES: O=C1[C@H]2[C@@H](C#N)[C@@H](C(C)C)CC[C@@]2(CCC1)C.O=C1[C@@H]2[C@H](C#N)[C@H](C(C)C)CC[C@]2(CCC1)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: 10.2585 ± 0.0001 Å
• b: 13.8145 ± 0.0002 Å
• c: 10.0402 ± 0.0001 Å
• α: 90°
• β: 107.368 ± 0.001°
• γ: 90°
• Cell volume: 1357.99 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0392
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No