Information card for entry 4035821

Structure parameters

• Common name: bromo naphthalen tetrahydrobenzo selenophene
• Chemical name: 3-bromo-2-(naphthalen-2-yl)-4,5,6,7-tetrahydrobenzo[b]selenophene
• Formula: C18 H15 Br Se
• Calculated formula: C18 H15 Br Se
• SMILES: [se]1c(c2cc3c(cc2)cccc3)c(Br)c2c1CCCC2
• Title of publication: Electrophilic Cyclization Involving Carbon-Selenium/Carbon-Halide Bond Formation: Synthesis of 3-Substituted Selenophenes.
• Authors of publication: Casola, Kamila Kaiser; Gomes, Matheus Rick; Back, Davi Fernando; Zeni, Gilson
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 12
• Pages of publication: 6706 - 6718
• a: 5.7033 ± 0.0002 Å
• b: 22.7969 ± 0.0009 Å
• c: 23.3729 ± 0.0009 Å
• α: 90°
• β: 90.033 ± 0.002°
• γ: 90°
• Cell volume: 3038.9 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No