Information card for entry 1514682

Structure parameters

• Formula: C28 H27 Cl N2 O S
• Calculated formula: C28 H27 Cl N2 O S
• SMILES: [Cl-].s1c2N([C@@H]([C@@H](C[n+]2c2c1cccc2)C(C)C)c1ccccc1)C(=O)/C=C/c1ccccc1
• Title of publication: Anhydrides as α,β-unsaturated acyl ammonium precursors: isothiourea-promoted catalytic asymmetric annulation processes
• Authors of publication: Robinson, Emily R. T.; Fallan, Charlene; Simal, Carmen; Slawin, Alexandra M. Z.; Smith, Andrew D.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 2193
• a: 11.741 ± 0.003 Å
• b: 12.62 ± 0.003 Å
• c: 15.891 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2354.6 ± 1 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No