Information card for entry 1554374

Structure parameters

• Formula: C23 H31 N O2 S
• Calculated formula: C23 H31 N O2 S
• SMILES: S(=O)(=O)(N1C[C@@H]2C=C[C@@H](/C(=C/C3CCCCC3)[C@@H]2C1)C)c1ccc(cc1)C.S(=O)(=O)(N1C[C@H]2C=C[C@H](/C(=C/C3CCCCC3)[C@H]2C1)C)c1ccc(cc1)C
• Title of publication: Rhodium-catalyzed highly diastereoselective intramolecular [4 + 2] cycloaddition of 1,3-disubstituted allene-1,3-dienes
• Authors of publication: Han, Yulin; Ma, Shengming
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 18
• Pages of publication: 2680
• a: 6.812 ± 0.005 Å
• b: 11.371 ± 0.008 Å
• c: 13.441 ± 0.009 Å
• α: 80.287 ± 0.013°
• β: 84.84 ± 0.013°
• γ: 77.986 ± 0.012°
• Cell volume: 1002.1 ± 1.2 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No