Information card for entry 7112711

Structure parameters

• Formula: C29 H28 N2 O3 S
• Calculated formula: C29 H28 N2 O3 S
• SMILES: [C@@H]1(Cc2c(c3ccccc3cc2)N1S(=O)(=O)c1ccc(cc1)C)CC(=O)N[C@@H](c1ccccc1)C
• Title of publication: Metal-ligand bifunctional activation and transfer of N-H bonds.
• Authors of publication: Muñiz, Kilian; Lishchynskyi, Anton; Streuff, Jan; Nieger, Martin; Escudero-Adán, Eduardo C; Belmonte, Marta Martínez
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2011
• Journal volume: 47
• Journal issue: 17
• Pages of publication: 4911 - 4913
• a: 12.477 ± 0.0001 Å
• b: 17.695 ± 0.0002 Å
• c: 12.672 ± 0.0001 Å
• α: 90°
• β: 112.757 ± 0.0002°
• γ: 90°
• Cell volume: 2579.94 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No