Information card for entry 4032598

Structure parameters

• Formula: C21 H14 N2 O S
• Calculated formula: C21 H14 N2 O S
• SMILES: s1c2c(C(N(c3c4ncccc4ccc3)C2=O)c2ccccc2)cc1
• Title of publication: Pd(II)-Catalyzed Arylation and Intramolecular Amidation of γ-C(sp(3))-H Bonds: En Route to Arylheteroarylmethane and Pyrrolidone Ring Annulated Furan/Thiophene Scaffolds.
• Authors of publication: Parella, Ramarao; Babu, Srinivasarao Arulananda
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 14
• Pages of publication: 7123 - 7150
• a: 8.417 ± 0.002 Å
• b: 8.741 ± 0.002 Å
• c: 11.876 ± 0.003 Å
• α: 101.49 ± 0.004°
• β: 100.828 ± 0.004°
• γ: 94.569 ± 0.003°
• Cell volume: 834.8 ± 0.3 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.1046
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No