Information card for entry 4328136

Structure parameters

• Formula: C25 H21 Cl2 N3 O3 Pd S
• Calculated formula: C25 H21 Cl2 N3 O3 Pd S
• SMILES: [Pd]123Oc4cccc5ccc([n]1c45)C=[N]2c1ccccc1CN3S(=O)(=O)c1ccc(C)cc1.C(Cl)Cl
• Title of publication: Metal-Assisted Ring-Closing/Opening Process of a Chiral Tetrahydroquinazoline
• Authors of publication: Ana M. García-Deibe; Jesús Sanmartín-Matalobos; Concepción González-Bello; Emilio Lence; Cristina Portela-García; Luis Martínez-Rodríguez; Matilde Fondo
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 1278 - 1293
• a: 9.638 ± 0.0004 Å
• b: 19.9218 ± 0.0007 Å
• c: 25.9126 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4975.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1306
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No