Information card for entry 4026240

Structure parameters

• Formula: C19 H26 O2
• Calculated formula: C19 H26 O2
• SMILES: C1CCC(=O)[C@H]2CCc3c([C@]12C)ccc(c3OC)C(C)C.C1CCC(=O)[C@@H]2CCc3c([C@@]12C)ccc(c3OC)C(C)C
• Title of publication: Cationic Cyclization of 2-Alkenyl-1,3-dithiolanes: Diastereoselective Synthesis of trans-Decalins
• Authors of publication: Sylvie Goncalves; Stefano Santoro; Marc Nicolas; Alain Wagner; Philippe Maillos; Fahmi Himo; Rachid Baati
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 3274 - 3285
• a: 19.4535 ± 0.0011 Å
• b: 7.3089 ± 0.0003 Å
• c: 22.1934 ± 0.0012 Å
• α: 90°
• β: 96.279 ± 0.002°
• γ: 90°
• Cell volume: 3136.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No