Information card for entry 7160791

Structure parameters

• Chemical name: (1R,2S,3S)-1-phenyl-2-(thiophene-2-carbonyl)spiro[2.5]oct-7-en-4-one
• Formula: C19 H16 O2 S
• Calculated formula: C19 H16 O2 S
• Title of publication: Diastereoselective spirocyclopropanation of (<i>E</i>)-2-ylidene-3-cyclohexenones and sulfur ylides.
• Authors of publication: Li, Zheng-Yan; Zheng, Xing; Ma, Yi-Na; Yuan, Mingwei; Zhang, Yin; Jiang, Lin; Yuan, Minglong
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 42
• Pages of publication: 9592 - 9596
• a: 10.3039 ± 0.0002 Å
• b: 7.8473 ± 0.0001 Å
• c: 37.4016 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3024.21 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.1529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No