Information card for entry 1554453

Structure parameters

• Formula: C26 H23 N O4 S
• Calculated formula: C26 H23 N O4 S
• SMILES: S(=O)(=O)(N1C(=O)[C@@]2(c3c(C=O)cccc3)CC[C@H]2c2ccccc2C1)c1ccc(cc1)C.S(=O)(=O)(N1C(=O)[C@]2(c3c(C=O)cccc3)CC[C@@H]2c2ccccc2C1)c1ccc(cc1)C
• Title of publication: Gold-catalyzed ring enlargement and cycloisomerization of alkynylamide tethered alkylidenecyclopropanes
• Authors of publication: Zhang, Jia-hao; Wei, Yin; Shi, Min
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 20
• Pages of publication: 2980
• a: 20.5631 ± 0.0007 Å
• b: 27.2351 ± 0.0011 Å
• c: 9.3277 ± 0.0003 Å
• α: 90°
• β: 92.088 ± 0.001°
• γ: 90°
• Cell volume: 5220.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0932
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.2068
• Weighted residual factors for all reflections included in the refinement: 0.2299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No