Information card for entry 7157121

Structure parameters

• Formula: C18 H15 N O3 S
• Calculated formula: C18 H15 N O3 S
• Title of publication: Phosphonium ylide catalysis: a divergent diastereoselective approach to synthesize cyclic ketene acetals [thia(zolidines/zinanes)] from β-ketothioamides and dihaloalkanes.
• Authors of publication: Ansari, Monish Arbaz; Yadav, Dhananjay; Soni, Sonam; Singh, Maya Shankar
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 41
• Pages of publication: 9151 - 9162
• a: 8.5498 ± 0.0006 Å
• b: 9.8965 ± 0.0008 Å
• c: 10.498 ± 0.0008 Å
• α: 86.67 ± 0.002°
• β: 77.284 ± 0.002°
• γ: 65.193 ± 0.002°
• Cell volume: 785.94 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0549
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No