Information card for entry 1548945

Structure parameters

• Formula: C18 H22 N2 O3 S
• Calculated formula: C18 H22 N2 O3 S
• SMILES: S(=O)(=O)(N(C)c1nc(c(c(c1)C)CC(=O)C)C)c1ccc(cc1)C
• Title of publication: Gold-catalyzed [4+3]- and [4+2]-annulations of 3-en-1-ynamides with isoxazoles <i>via</i> novel 6π-electrocyclizations of 3-azahepta trienyl cations.
• Authors of publication: Giri, Sovan Sundar; Liu, Rai-Shung
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 11
• Pages of publication: 2991 - 2995
• a: 12.3308 ± 0.0012 Å
• b: 16.1714 ± 0.0013 Å
• c: 8.8646 ± 0.0008 Å
• α: 90°
• β: 94.241 ± 0.004°
• γ: 90°
• Cell volume: 1762.8 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1059
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No