Information card for entry 7118749

Structure parameters

• Formula: C14 H14 O2 Se
• Calculated formula: C14 H14 O2 Se
• SMILES: [Se](c1ccc(OC)cc1)c1ccc(OC)cc1
• Title of publication: Organoselenium and DMAP co-catalysis: regioselective synthesis of medium-sized halolactones and bromooxepanes from unactivated alkenes.
• Authors of publication: Verma, Ajay; Jana, Sadhan; Durga Prasad, Ch; Yadav, Abhimanyu; Kumar, Sangit
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 22
• Pages of publication: 4179 - 4182
• a: 6.1527 ± 0.001 Å
• b: 26.213 ± 0.004 Å
• c: 8.0982 ± 0.0014 Å
• α: 90°
• β: 95.797 ± 0.005°
• γ: 90°
• Cell volume: 1299.4 ± 0.4 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 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: 0.0607
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No