Information card for entry 7156862

Structure parameters

• Formula: C21 H22 O4 S
• Calculated formula: C21 H22 O4 S
• Title of publication: TiCl₄-n-Bu₃N-mediated cascade annulation of ketones with α-ketoesters: a facile synthesis of highly substituted fused γ-alkylidene-butenolides.
• Authors of publication: Palange, Megha N.; Gonnade, Rajesh G.; Kontham, Ravindar
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 23
• Pages of publication: 5749 - 5759
• a: 7.5793 ± 0.0003 Å
• b: 15.2528 ± 0.0005 Å
• c: 15.4509 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1786.21 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No