Information card for entry 4036157

Structure parameters

• Formula: C13 H15 N O2
• Calculated formula: C13 H15 N O2
• SMILES: O1[C@H]2CN([C@H](c3ccccc3)C)C(=O)C[C@@H]12.O1[C@@H]2CN([C@@H](c3ccccc3)C)C(=O)C[C@H]12
• 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: 11.5642 ± 0.0006 Å
• b: 9.0929 ± 0.0003 Å
• c: 11.262 ± 0.0004 Å
• α: 90°
• β: 107.084 ± 0.005°
• γ: 90°
• Cell volume: 1131.97 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1081
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No