Information card for entry 4033673

Structure parameters

• Formula: C17 H15 N3 O3 S Se
• Calculated formula: C17 H15 N3 O3 S Se
• SMILES: [Se](c1ccccc1)c1ccc(S(=O)(=O)Nc2ncc(OC)cn2)cc1
• Title of publication: Syntheses of Thioethers and Selenide Ethers from Anilines.
• Authors of publication: Shieh, Yi-Chen; Du, Kai; Basha, R. Sidick; Xue, Yung-Jing; Shih, Bo-Hao; Li, Liang; Lee, Chin-Fa
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 10
• Pages of publication: 6223 - 6231
• a: 10.2751 ± 0.0019 Å
• b: 11.8804 ± 0.0018 Å
• c: 15.351 ± 0.003 Å
• α: 71.794 ± 0.005°
• β: 70.703 ± 0.006°
• γ: 84.139 ± 0.005°
• Cell volume: 1680.1 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1151
• Residual factor for significantly intense reflections: 0.0959
• Weighted residual factors for significantly intense reflections: 0.2745
• Weighted residual factors for all reflections included in the refinement: 0.2868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No