Information card for entry 7158446

Structure parameters

• Formula: C17 H14 Br N O3 Se
• Calculated formula: C17 H14 Br N O3 Se
• SMILES: Brc1ccc(N2C(=O)C(OC2=O)(C[Se]c2ccccc2)C)cc1
• Title of publication: Time-economical synthesis of selenofunctionalized heterocycles <i>via</i> I₂O₅-mediated selenylative heterocyclization.
• Authors of publication: Zhou, Chen-Fan; Zhang, Yun-Qian; Ling, Yong; Ming, Liang; Xi, Xia; Liu, Gong-Qing; Zhang, Yanan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 2
• Pages of publication: 420 - 426
• a: 12.5541 ± 0.0007 Å
• b: 6.665 ± 0.0004 Å
• c: 20.2899 ± 0.0011 Å
• α: 90°
• β: 103.002 ± 0.006°
• γ: 90°
• Cell volume: 1654.19 ± 0.17 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0484
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No