Information card for entry 1545563

Structure parameters

• Formula: C27 H30 N2 O4 S
• Calculated formula: C27 H30 N2 O4 S
• SMILES: S(=O)(=O)(c1ccc(C)cc1)CNC(=O)C1N(CCC1)c1ccccc1Cc1ccc(OC)cc1
• Title of publication: Direct Intermolecular C-H Functionalization Triggered by 1,5-Hydride Shift: Access to N-Arylprolinamides via Ugi-Type Reaction.
• Authors of publication: Zhen, Le; Wang, Jiankun; Xu, Qing-Long; Sun, Hongbin; Wen, Xiaoan; Wang, Guangji
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 7
• Pages of publication: 1566 - 1569
• a: 8.799 ± 0.0018 Å
• b: 12.568 ± 0.003 Å
• c: 22.97 ± 0.005 Å
• α: 90°
• β: 97.36 ± 0.03°
• γ: 90°
• Cell volume: 2519.2 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1643
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1593
• Weighted residual factors for all reflections included in the refinement: 0.2059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No