Information card for entry 4030752

Structure parameters

• Formula: C22 H16 N2 O3 S
• Calculated formula: C22 H16 N2 O3 S
• SMILES: c1cc2c(cc1)O[C@@H]([C@H](c1cccs1)O2)C(=O)Nc1c2c(cccn2)ccc1.c1cc2c(cc1)O[C@H]([C@@H](c1cccs1)O2)C(=O)Nc1c2c(cccn2)ccc1
• Title of publication: Regio- and Stereoselective Pd-Catalyzed Direct Arylation of Unactivated sp(3) C(3)-H Bonds of Tetrahydrofuran and 1,4-Benzodioxane Systems.
• Authors of publication: Parella, Ramarao; Babu, Srinivasarao Arulananda
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 4
• Pages of publication: 2339 - 2355
• a: 13.196 ± 0.002 Å
• b: 8.3712 ± 0.0014 Å
• c: 16.808 ± 0.003 Å
• α: 90°
• β: 99.083 ± 0.002°
• γ: 90°
• Cell volume: 1833.4 ± 0.5 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• 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: 0.0993
• Residual factor for significantly intense reflections: 0.0813
• Weighted residual factors for significantly intense reflections: 0.2587
• Weighted residual factors for all reflections included in the refinement: 0.2827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No