Information card for entry 4036158

Structure parameters

• Formula: C16 H21 N O2 S
• Calculated formula: C16 H21 N O2 S
• SMILES: S(=C1C(=O)C[C@H](N([C@@H](C)c2ccccc2)C1=O)C)(C)C
• Title of publication: The Stabilizing Role of the Intramolecular C-H···O Hydrogen Bond in Cyclic Amides Derived From α-Methylbenzylamine.
• Authors of publication: Sandoval-Lira, Jacinto; Fuentes, Lilia; Quintero, Leticia; Höpfl, Herbert; Hernández-Pérez, Julio M; Terán, Joel L; Sartillo-Piscil, Fernando
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 9
• Pages of publication: 4481 - 4490
• a: 6.4047 ± 0.0006 Å
• b: 11.833 ± 0.005 Å
• c: 20.4531 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1550.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0596
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No