Information card for entry 1556027

Structure parameters

• Formula: C51 H37 N5 O S Zn
• Calculated formula: C51 H37 N5 O S Zn
• SMILES: [Zn]123([O]=S(N)c4ccc(cc4)C)n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)cc6)c1ccccc1
• Title of publication: Absolute Stereochemical Determination of Asymmetric Sulfoxides via Central to Axial Induction of Chirality.
• Authors of publication: Gholami, Hadi; Zhang, Jun; Anyika, Mercy; Borhan, Babak
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 7
• Pages of publication: 1722 - 1725
• a: 10.6689 ± 0.001 Å
• b: 10.8762 ± 0.001 Å
• c: 18.2817 ± 0.0017 Å
• α: 83.457 ± 0.001°
• β: 84.152 ± 0.001°
• γ: 77.519 ± 0.001°
• Cell volume: 2051.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No