Information card for entry 4035525

Structure parameters

• Chemical name: 2-((1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyldecahydronaphthalen-1-yl)-N-methoxy-N-methylacetamide
• Formula: C18 H33 N O3
• Calculated formula: C18 H33 N O3
• SMILES: O[C@@]1([C@@H]([C@@]2(C)CCCC(C)([C@@H]2CC1)C)CC(=O)N(OC)C)C
• Title of publication: Formal Total Synthesis of Actinoranone: Synthesis Approaches and Cytotoxic Studies.
• Authors of publication: Novaes, Luiz F. T.; Gonçalves, Kaliandra de Almeida; Trivella, Daniela B. B.; Pastre, Julio C.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 9
• Pages of publication: 5160 - 5176
• a: 10.7535 ± 0.0005 Å
• b: 6.972 ± 0.0003 Å
• c: 12.657 ± 0.0006 Å
• α: 90°
• β: 110.71 ± 0.002°
• γ: 90°
• Cell volume: 887.62 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9079
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No