Information card for entry 1548943

Structure parameters

• Formula: C18 H22 N2 O3 S
• Calculated formula: C18 H22 N2 O3 S
• SMILES: c1(ccc(C)cc1)S(=O)(=O)N(C)C1=NC(=C(CC(=C1)C)C(=O)C)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: 17.417 ± 0.001 Å
• b: 7.3299 ± 0.0004 Å
• c: 13.5997 ± 0.0007 Å
• α: 90°
• β: 95.37 ± 0.002°
• γ: 90°
• Cell volume: 1728.58 ± 0.16 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: 0.0866
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.1895
• Weighted residual factors for all reflections included in the refinement: 0.1966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No