Information card for entry 7117585

Structure parameters

• Formula: C20 H21 N O3 S
• Calculated formula: C20 H21 N O3 S
• SMILES: S(=O)(=O)(N1C[C@@]2([C@@](c3ccccc3)(C2)C(=O)C1)C)c1ccc(cc1)C.S(=O)(=O)(N1C[C@]2([C@](c3ccccc3)(C2)C(=O)C1)C)c1ccc(cc1)C
• Title of publication: Palladium-catalyzed oxidative 6-exo-trig cyclization of 1,6-enynes: facile synthesis of bicyclo[4.1.0]heptan-5-ones.
• Authors of publication: Liu, Bang; Song, Ren-Jie; Ouyang, Xuan-Hui; Li, Yang; Hu, Ming; Li, Jin-Heng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 64
• Pages of publication: 12819 - 12822
• a: 10.783 ± 0.0009 Å
• b: 12.0241 ± 0.001 Å
• c: 14.0523 ± 0.0012 Å
• α: 90°
• β: 93.965 ± 0.002°
• γ: 90°
• Cell volume: 1817.6 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0483
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No