Information card for entry 4025224

Structure parameters

• Formula: C21 H23 N O2 S
• Calculated formula: C21 H23 N O2 S
• SMILES: S(=O)(=O)(N1CC(=C\c2ccccc2)/C(C1)C(=C)C)c1ccc(cc1)C
• Title of publication: Rhodium(I)-Catalyzed Cycloisomerization of 1,6-Enynes to Bicyclo[4.1.0]heptenes
• Authors of publication: Sun Young Kim; Young Keun Chung
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 1281 - 1284
• a: 16.0988 ± 0.0003 Å
• b: 22.0048 ± 0.0007 Å
• c: 17.5308 ± 0.0005 Å
• α: 90°
• β: 113.034 ± 0.001°
• γ: 90°
• Cell volume: 5715.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1297
• Residual factor for significantly intense reflections: 0.0882
• Weighted residual factors for significantly intense reflections: 0.233
• Weighted residual factors for all reflections included in the refinement: 0.278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No