Information card for entry 7101520

Structure parameters

• Formula: C22 H18 Cl N O S
• Calculated formula: C22 H18 Cl N O S
• SMILES: C[C@](C(=S)c1ccc(cc1)Cl)(c1ccccc1)NC(=O)c1ccccc1
• 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: 9.6375 ± 0.0005 Å
• b: 10.0167 ± 0.0005 Å
• c: 20.0523 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1935.77 ± 0.17 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• 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: 0.0369
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 2.206
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No