Information card for entry 1567087

Structure parameters

• Formula: C45 H60 Cl2 N2 O4 S2
• Calculated formula: C45 H60 Cl2 N2 O4 S2
• SMILES: S(=O)(=O)(N1CC(=C2[C@H](C1)C[C@@]1(C32CC3)CCC[C@@H]2C1=C(CN(S(=O)(=O)c1ccc(cc1)C)C2)C1CCCCC1)C1CCCCC1)c1ccc(cc1)C.ClCCl.S(=O)(=O)(N1CC(=C2[C@@H](C1)C[C@]1(C32CC3)CCC[C@H]2C1=C(CN(S(=O)(=O)c1ccc(cc1)C)C2)C1CCCCC1)C1CCCCC1)c1ccc(cc1)C.ClCCl
• Title of publication: Rh(i)-catalyzed dimerization of ene-vinylidenecyclopropanes for the construction of spiro[4,5]decanes and mechanistic studies
• Authors of publication: Ning, Chao; Rui, Kang-Hua; Wei, Yin; Shi, Min
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 24
• Pages of publication: 7310 - 7317
• a: 13.984 ± 0.003 Å
• b: 14.07 ± 0.004 Å
• c: 14.277 ± 0.004 Å
• α: 61.576 ± 0.005°
• β: 82.569 ± 0.006°
• γ: 62.486 ± 0.005°
• Cell volume: 2176.2 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0985
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.1976
• Weighted residual factors for all reflections included in the refinement: 0.2208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No