Information card for entry 1506632

Structure parameters

• Formula: C18 H24 O4 S
• Calculated formula: C18 H24 O4 S
• SMILES: S(=O)(=O)([C@@H]1[C@@H](C21CCCCC2)C(=O)OCC)c1ccc(cc1)C.S(=O)(=O)([C@H]1[C@H](C21CCCCC2)C(=O)OCC)c1ccc(cc1)C
• 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: 9.0592 ± 0.0018 Å
• b: 9.6194 ± 0.0019 Å
• c: 12.332 ± 0.003 Å
• α: 94.17 ± 0.03°
• β: 104.87 ± 0.03°
• γ: 117.63 ± 0.03°
• Cell volume: 896.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No