Information card for entry 4029173

Structure parameters

• Formula: C24 H27 N O4 S
• Calculated formula: C24 H27 N O4 S
• SMILES: S(=O)(=O)(N1C[C@@H](C(O)(C)C)[C@@]2(C(=O)C(=C(c3ccccc3)C2)c2ccccc2)C1)C.S(=O)(=O)(N1C[C@H](C(O)(C)C)[C@]2(C(=O)C(=C(c3ccccc3)C2)c2ccccc2)C1)C
• Title of publication: Gold(I)-catalyzed ring-expanding spiroannulation of cyclopropenones with enynes.
• Authors of publication: Matsuda, Takanori; Sakurai, Yusuke
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 6
• Pages of publication: 2739 - 2745
• a: 10.2844 ± 0.001 Å
• b: 10.4765 ± 0.001 Å
• c: 12.2306 ± 0.0012 Å
• α: 67.419 ± 0.002°
• β: 65.621 ± 0.002°
• γ: 68.528 ± 0.002°
• Cell volume: 1073.99 ± 0.18 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1509
• Weighted residual factors for all reflections included in the refinement: 0.1774
• Goodness-of-fit parameter for all reflections included in the refinement: 0.661
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No