Information card for entry 1544952

Structure parameters

• Formula: C25 H23 N3 O3 S
• Calculated formula: C25 H23 N3 O3 S
• SMILES: S(=O)(=O)(Nc1c([nH]nc1C(=O)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: One-Pot Three-Component Synthesis of Enamine-Functionalized 1,2,3-Triazoles via Cu-Catalytic Azide-Alkyne Click (CuAAC) and Cu-Catalyzed Vinyl Nitrene Transfer Sequence.
• Authors of publication: Zhou, Wei; Zhang, Min; Li, Hanhui; Chen, Wanzhi
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 1
• Pages of publication: 10 - 13
• a: 8.4034 ± 0.0006 Å
• b: 9.8773 ± 0.0007 Å
• c: 14.6579 ± 0.0008 Å
• α: 101.168 ± 0.005°
• β: 101.636 ± 0.006°
• γ: 102.436 ± 0.006°
• Cell volume: 1127.36 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0762
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No