Information card for entry 1506630

Structure parameters

• Formula: C15 H20 N2 O4 S
• Calculated formula: C15 H20 N2 O4 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)C(CCC)C(=N#N)C(=O)OCC
• Title of publication: Stereoselective intramolecular 1,3 C-H insertion in Rh(II) carbene reactions.
• Authors of publication: Shi, Weifeng; Zhang, Bo; Zhang, Jian; Liu, Binge; Zhang, Shiwei; Wang, Jianbo
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 14
• Pages of publication: 3103 - 3106
• a: 11.602 ± 0.002 Å
• b: 10.937 ± 0.002 Å
• c: 13.353 ± 0.003 Å
• α: 90°
• β: 91.68 ± 0.03°
• γ: 90°
• Cell volume: 1693.6 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0827
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No