Information card for entry 1548611

Structure parameters

• Formula: C17 H13 N3 O3 S2
• Calculated formula: C17 H13 N3 O3 S2
• SMILES: S1C(SCC1)=C(/N=N/c1ccc(N(=O)=O)cc1)C(=O)c1ccccc1
• Title of publication: Photoredox-Catalyzed C-H Arylation of Internal Alkenes to Tetrasubstituted Alkenes: Synthesis of Tamoxifen.
• Authors of publication: Wang, Quannan; Yang, Xiaoge; Wu, Ping; Yu, Zhengkun
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 22
• Pages of publication: 6248 - 6251
• a: 4.0165 ± 0.0007 Å
• b: 23.916 ± 0.003 Å
• c: 17.104 ± 0.002 Å
• α: 90°
• β: 94.419 ± 0.013°
• γ: 90°
• Cell volume: 1638.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0862
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1636
• Weighted residual factors for all reflections included in the refinement: 0.1751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No