Information card for entry 1566125

Structure parameters

• Formula: C19 H23 N O S
• Calculated formula: C19 H23 N O S
• Title of publication: Enantioselective one-carbon expansion of aromatic rings by simultaneous formation and chromoselective irradiation of a transient coloured enolate
• Authors of publication: Saunthwal, Rakesh K.; Mortimer, James; Orr-Ewing, Andrew; Clayden, Jonathan
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 5.8465 ± 0.0001 Å
• b: 16.2467 ± 0.0004 Å
• c: 17.6742 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1678.81 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0243
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No