Information card for entry 1573373

Structure parameters

• Formula: C21 H21 N3 O
• Calculated formula: C21 H21 N3 O
• SMILES: c1cccc(C(=O)NCC(Cc2ccccc2)Nc2ccccc2)n1
• Title of publication: Regioselective intermolecular carboamination of allylamines <i>via</i> nucleopalladation: empowering three-component synthesis of vicinal diamines.
• Authors of publication: Saha, Shib Nath; Ballav, Nityananda; Ghosh, Suman; Baidya, Mahiuddin
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 16
• Journal issue: 1
• Pages of publication: 386 - 392
• a: 9.9446 ± 0.0003 Å
• b: 20.0301 ± 0.0007 Å
• c: 18.2275 ± 0.0006 Å
• α: 90°
• β: 95.7521 ± 0.0016°
• γ: 90°
• Cell volume: 3612.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0932
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No