Information card for entry 1508753

Structure parameters

• Formula: C18 H21 N O3 S
• Calculated formula: C18 H21 N O3 S
• SMILES: S(=O)(=O)(N1CC(=C2C(C1)CC(=O)C12CC1)C)c1ccc(cc1)C
• Title of publication: Rh(I)-catalyzed Pauson-Khand-type cycloaddition reaction of ene-vinylidenecyclopropanes with carbon monoxide (CO).
• Authors of publication: Yuan, Wei; Dong, Xiang; Shi, Min; McDowell, Patrick; Li, Guigen
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 21
• Pages of publication: 5582 - 5585
• a: 20.4027 ± 0.0019 Å
• b: 7.1468 ± 0.0007 Å
• c: 22.129 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3226.7 ± 0.5 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No