Information card for entry 4037943

Structure parameters

• Formula: C18 H13 N Se
• Calculated formula: C18 H13 N Se
• SMILES: [se]1c(nc2c1c1c(cc2)cccc1)c1ccc(cc1)C
• Title of publication: Iodine-Catalyzed Three-Component Cascade Reaction for the Synthesis of Substituted 2-Phenylnaphtho[1,3]selenazoles under Transition-Metal-Free Conditions.
• Authors of publication: Chen, Wenqi; Zhu, Xiaoming; Wang, Fei; Yang, Yuan; Deng, Guobo; Liang, Yun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 9.885 ± 0.005 Å
• b: 13.354 ± 0.007 Å
• c: 21.226 ± 0.01 Å
• α: 90°
• β: 96.21 ± 0.006°
• γ: 90°
• Cell volume: 2785 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0553
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No