Information card for entry 1573372

Structure parameters

• Formula: C28 H27 N3 O2 S
• Calculated formula: C28 H27 N3 O2 S
• SMILES: c1cccc(C(=O)NCC(Cc2ccc(cc2)C)N=S(c2ccccc2)(c2ccccc2)=O)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: 9.4004 ± 0.0005 Å
• b: 10.111 ± 0.0007 Å
• c: 13.6049 ± 0.0009 Å
• α: 97.488 ± 0.002°
• β: 104.094 ± 0.002°
• γ: 95.42 ± 0.002°
• Cell volume: 1232.74 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No