Information card for entry 1515759

Structure parameters

• Formula: C18 H20 N2 O3 S
• Calculated formula: C18 H20 N2 O3 S
• SMILES: S(=O)(=O)(NC(=C\N(C)C)/C(=O)c1ccccc1)c1ccc(cc1)C
• Title of publication: Direct Production of Enaminones from Terminal Alkynes via Rhodium-Catalyzed Reaction of Formamides with N-Sulfonyl-1,2,3-triazoles.
• Authors of publication: Miura, Tomoya; Funakoshi, Yuuta; Tanaka, Takamasa; Murakami, Masahiro
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 10
• Pages of publication: 2760 - 2763
• a: 8.5437 ± 0.0006 Å
• b: 22.8556 ± 0.0014 Å
• c: 9.3763 ± 0.0007 Å
• α: 90°
• β: 103.988 ± 0.002°
• γ: 90°
• Cell volume: 1776.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0749
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No