Information card for entry 1520636

Structure parameters

• Formula: C29 H32 N2 S2
• Calculated formula: C29 H32 N2 S2
• SMILES: S=C1N(C(c2ccccc2)c2ccccc2)CCC[C@@H]1[C@@H](c1ccccc1)CC(=S)N(C)C
• Title of publication: Direct Catalytic Asymmetric Conjugate Addition of Saturated and Unsaturated Thioamides.
• Authors of publication: Majumdar, Nilanjana; Saito, Akira; Yin, Liang; Kumagai, Naoya; Shibasaki, Masakatsu
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 13
• Pages of publication: 3362 - 3365
• a: 10.39896 ± 0.00019 Å
• b: 9.11807 ± 0.00017 Å
• c: 13.7409 ± 0.0003 Å
• α: 90°
• β: 108.291 ± 0.008°
• γ: 90°
• Cell volume: 1237.06 ± 0.07 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No