Information card for entry 7246201

Structure parameters

• Formula: C28 H27 F6 N3 O S
• Calculated formula: C28 H27 F6 N3 O S
• SMILES: S=C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)N[C@H](C(O)(c1ccccc1)c1ccccc1)CN1CCCC1
• Title of publication: Thiourea fused γ-amino alcohol organocatalysts for asymmetric Mannich reaction of β-keto active methylene compounds with imines
• Authors of publication: Nomura, Miku; Begum, Zubeda; Seki, Chigusa; Okuyama, Yuko; Kwon, Eunsang; Uwai, Koji; Tokiwa, Michio; Tokiwa, Suguru; Takeshita, Mitsuhiro; Nakano, Hiroto
• Journal of publication: RSC Advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 6
• Pages of publication: 3715 - 3722
• a: 9.2836 ± 0.0007 Å
• b: 10.9381 ± 0.0007 Å
• c: 13.6479 ± 0.001 Å
• α: 98.031 ± 0.006°
• β: 98.938 ± 0.006°
• γ: 90.963 ± 0.006°
• Cell volume: 1354.57 ± 0.17 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.1264
• Residual factor for significantly intense reflections: 0.0826
• Weighted residual factors for significantly intense reflections: 0.1954
• Weighted residual factors for all reflections included in the refinement: 0.2257
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No