Information card for entry 1502436

Structure parameters

• Formula: C21 H19 N O2 S
• Calculated formula: C21 H19 N O2 S
• SMILES: S(c1ccc(OC)cc1)[C@@H](NC(=O)c1ccccc1)c1ccccc1
• Title of publication: Chiral phosphoric acid-catalyzed addition of thiols to N-acyl imines: access to chiral N,S-acetals.
• Authors of publication: Ingle, Gajendrasingh K.; Mormino, Michael G.; Wojtas, Lukasz; Antilla, Jon C.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 18
• Pages of publication: 4822 - 4825
• a: 11.6459 ± 0.0008 Å
• b: 4.9893 ± 0.0004 Å
• c: 16.0289 ± 0.0011 Å
• α: 90°
• β: 109.236 ± 0.004°
• γ: 90°
• Cell volume: 879.36 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0601
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No