Information card for entry 4030751

Structure parameters

• Formula: C21 H17 N3 O2
• Calculated formula: C21 H17 N3 O2
• SMILES: n1c2c(NC(=O)[C@@H]3OCC[C@@H]3c3ccc(cc3)C#N)cccc2ccc1.n1c2c(NC(=O)[C@H]3OCC[C@H]3c3ccc(cc3)C#N)cccc2ccc1
• 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: 10.873 ± 0.003 Å
• b: 11.858 ± 0.003 Å
• c: 20.376 ± 0.005 Å
• α: 90°
• β: 138.198 ± 0.01°
• γ: 90°
• Cell volume: 1751.1 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1135
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 0.896
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No