Information card for entry 7101517

Structure parameters

• Formula: C20 H21 N O3 S
• Calculated formula: C20 H21 N O3 S
• SMILES: C(=S)(c1ccccc1)N(C(=O)c1ccccc1)[C@H](C(=O)OC)C(C)C
• Title of publication: Photochemical asymmetric synthesis of quartenary chiral carbons using chiral-memory effect on beta-hydrogen abstraction by thiocarbonyl group
• Authors of publication: Masami Sakamoto; Tsutomu Fujita; Yoshio Kasashima; Hiroya Kawanishi; Takashi Mino
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 44
• a: 7.7525 ± 0.0008 Å
• b: 12.0713 ± 0.0013 Å
• c: 9.9335 ± 0.001 Å
• α: 90°
• β: 97.914 ± 0.001°
• γ: 90°
• Cell volume: 920.75 ± 0.17 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0306
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 0.494
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No