Information card for entry 4028154

Structure parameters

• Formula: C17 H19 N O3 S
• Calculated formula: C17 H19 N O3 S
• SMILES: S(=O)(=O)(N1CCCC2=C(C(=O)CC2=C1)C)c1ccc(cc1)C
• Title of publication: Enantioselective Synthesis of 5,7-Bicyclic Ring Systems from Axially Chiral Allenes Using a Rh(I)-Catalyzed Cyclocarbonylation Reaction
• Authors of publication: Francois Grillet; Kay M. Brummond
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 3737 - 3754
• a: 20.059 ± 0.0005 Å
• b: 34.2353 ± 0.0008 Å
• c: 9.2333 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6340.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No