Information card for entry 1508761

Structure parameters

• Common name: 12123a
• Formula: C21 H25 N O3 S
• Calculated formula: C21 H25 N O3 S
• SMILES: S(=O)(=O)(N(C1=CCc2cc(OC)ccc12)CCCC)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: 7.5367 ± 0.0008 Å
• b: 11.351 ± 0.0012 Å
• c: 11.879 ± 0.0012 Å
• α: 70.952 ± 0.001°
• β: 85.663 ± 0.001°
• γ: 81.889 ± 0.001°
• Cell volume: 950.51 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No