Information card for entry 7105153

Structure parameters

• Formula: C19 H23 N O3 S
• Calculated formula: C19 H23 N O3 S
• SMILES: [C@H]12C(=C)CC[C@@H]3C(=C1COC2)CN(C3)S(=O)(=O)c1ccc(cc1)C.[C@@H]12C(=C)CC[C@H]3C(=C1COC2)CN(C3)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Palladium-catalyzed [3C + 2C + 2C] cycloaddition of enynylidenecyclopropanes: efficient construction of fused 5-7-5 tricyclic systems.
• Authors of publication: Bhargava, Gaurav; Trillo, Beatriz; Araya, Marisel; López, Fernando; Castedo, Luis; Mascareñas, José L
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 46
• Journal issue: 2
• Pages of publication: 270 - 272
• a: 23.895 ± 0.002 Å
• b: 23.895 ± 0.002 Å
• c: 15.255 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7543.4 ± 1.7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No