Information card for entry 4026140

Structure parameters

• Formula: C21 H17.5 N0 O3.5 S1.75
• Calculated formula: C20 H24 N O2 S
• SMILES: S(=[OH+])(N[C@@H](C(=C\C=C)/OCC)c1ccccc1)c1ccc(C)cc1
• Title of publication: Asymmetric Synthesis of Ethoxydienamines in Superbasic Medium Mediated by Chiral Sulfinyl Group
• Authors of publication: Marco Blangetti; Gianluca Croce; Annamaria Deagostino; Eleonora Mussano; Cristina Prandi; Paolo Venturello
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 1814 - 1820
• a: 6.037 ± 0.005 Å
• b: 16.367 ± 0.005 Å
• c: 18.598 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1837.6 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0757
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No