Information card for entry 1548946

Structure parameters

• Formula: C21 H26 N2 O3 S
• Calculated formula: C21 H26 N2 O3 S
• SMILES: c1(ccc(C)cc1)S(=O)(=O)N(C)c1c(C2=CCCCC2)c(C(=O)C)c(C)[nH]1
• 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: 9.0836 ± 0.0003 Å
• b: 21.4854 ± 0.0009 Å
• c: 9.9912 ± 0.0004 Å
• α: 90°
• β: 92.112 ± 0.001°
• γ: 90°
• Cell volume: 1948.61 ± 0.13 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0708
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No