Information card for entry 4347738

Structure parameters

• Formula: C12 H15 N O
• Calculated formula: C12 H15 N O
• SMILES: C1(=O)NC(CCc2ccccc12)(C)C
• Title of publication: C-H Activation in Primary 3-Phenylpropylamines: Synthesis of Seven-Membered Palladacycles through Orthometalation. Stoichiometric Preparation of Benzazepinones and Catalytic Synthesis of Ureas.
• Authors of publication: Frutos-Pedreño, Roberto; García-Sánchez, Eva; Oliva-Madrid, María José; Bautista, Delia; Martínez-Viviente, Eloísa; Saura-Llamas, Isabel; Vicente, José
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 5520 - 5533
• a: 8.8419 ± 0.0006 Å
• b: 12.3612 ± 0.0008 Å
• c: 10.1092 ± 0.0006 Å
• α: 90°
• β: 108.917 ± 0.002°
• γ: 90°
• Cell volume: 1045.22 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No