Information card for entry 4031300

Structure parameters

• Common name: 2-phenyl-3,4-bis(p-tolylselanyl)-1-oxaspiro[4.5]dec-3-ene
• Chemical name: 2-phenyl-3,4-bis(p-tolylselanyl)-1-oxaspiro[4.5]dec-3-ene
• Formula: C29 H30 O Se2
• Calculated formula: C29 H30 O Se2
• SMILES: [Se](c1ccc(cc1)C)C1=C([Se]c2ccc(cc2)C)C2(OC1c1ccccc1)CCCCC2
• Title of publication: Iron-Catalyzed Cyclization of Alkynols with Diorganyl Diselenides: Synthesis of 2,5-Dihydrofuran, 3,6-Dihydro-2H-pyran, and 2,5-Dihydro-1H-pyrrole Organoselanyl Derivatives.
• Authors of publication: Casola, Kamila K.; Back, Davi F.; Zeni, Gilson
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 15
• Pages of publication: 7702 - 7712
• a: 6.6511 ± 0.0004 Å
• b: 30.2073 ± 0.0018 Å
• c: 12.8484 ± 0.0008 Å
• α: 90°
• β: 102.15 ± 0.004°
• γ: 90°
• Cell volume: 2523.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0868
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No