Information card for entry 7159798

Structure parameters

• Chemical name: methyldecalin 197
• Formula: C16 H27 N O
• Calculated formula: C16 H27 N O
• SMILES: O[C@@]1([C@@H]2[C@H]([C@@H](CC[C@@]2(C)CCC1)C(C)C)C#N)C.O[C@]1([C@H]2[C@@H]([C@H](CC[C@]2(C)CCC1)C(C)C)C#N)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: 5.8913 ± 0.0001 Å
• b: 26.1001 ± 0.0004 Å
• c: 9.5853 ± 0.0002 Å
• α: 90°
• β: 99.765 ± 0.002°
• γ: 90°
• Cell volume: 1452.52 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No