Information card for entry 1514745

Structure parameters

• Formula: C19 H20 N2 S
• Calculated formula: C19 H20 N2 S
• SMILES: S1c2c(N3C[C@H]([C@H](N=C13)c1ccccc1)C(C)C)cccc2
• Title of publication: Isothiourea-mediated asymmetric Michael-lactonisation of trifluoromethylenones: a synthetic and mechanistic study
• Authors of publication: Morrill, Louis C.; Douglas, James; Lebl, Tomas; Slawin, Alexandra M. Z.; Fox, David J.; Smith, Andrew D.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 11
• Pages of publication: 4146
• a: 7.934 ± 0.002 Å
• b: 10.719 ± 0.003 Å
• c: 18.419 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1566.4 ± 0.7 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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 significantly intense reflections: 0.0482
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 0.661
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No