Information card for entry 7118750

Structure parameters

• Formula: C14 H14 Br2 O2 Se
• Calculated formula: C14 H14 Br2 O2 Se
• SMILES: [Se](Br)(Br)(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: 7.8195 ± 0.0007 Å
• b: 8.6185 ± 0.0008 Å
• c: 11.8731 ± 0.0011 Å
• α: 84.638 ± 0.004°
• β: 85.762 ± 0.004°
• γ: 75.567 ± 0.004°
• Cell volume: 770.45 ± 0.12 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 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: 0.0454
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No