Information card for entry 1508760

Structure parameters

• Common name: 12122a
• Formula: C21 H19 N O2 S
• Calculated formula: C21 H19 N O2 S
• SMILES: S(=O)(=O)(N(C1=CCc2ccc3c(c12)cccc3)C)c1ccc(cc1)C
• Title of publication: α-Aryl-substituted allenamides in an imino-Nazarov cyclization cascade catalyzed by Au(I).
• Authors of publication: Ma, Zhi-Xiong; He, Shuzhong; Song, Wangze; Hsung, Richard P.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 22
• Pages of publication: 5736 - 5739
• a: 12.9308 ± 0.0013 Å
• b: 9.835 ± 0.001 Å
• c: 13.9957 ± 0.0014 Å
• α: 90°
• β: 97.501 ± 0.001°
• γ: 90°
• Cell volume: 1764.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0449
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No