Information card for entry 7155521

Structure parameters

• Common name: compound (+) 14d
• Formula: C21 H19 N O2 S
• Calculated formula: C21 H19 N O2 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NC[C@H](Cc1ccc(cc1)C(C)(C)C)C
• Title of publication: Betti's base for crystallization-induced deracemization of substituted aldehydes: synthesis of enantiopure amorolfine and fenpropimorph.
• Authors of publication: Carella, Andrea; Ramos Ferronatto, Gabriel; Marotta, Emanuela; Mazzanti, Andrea; Righi, Paolo; Paolucci, Claudio
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 14
• Pages of publication: 2968 - 2978
• a: 7.1265 ± 0.0007 Å
• b: 28.922 ± 0.003 Å
• c: 11.2917 ± 0.001 Å
• α: 90°
• β: 106.228 ± 0.001°
• γ: 90°
• Cell volume: 2234.6 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1279
• Residual factor for significantly intense reflections: 0.0933
• Weighted residual factors for significantly intense reflections: 0.246
• Weighted residual factors for all reflections included in the refinement: 0.2878
• Goodness-of-fit parameter for all reflections included in the refinement: 0.879
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No