Information card for entry 1503230

Structure parameters

• Chemical name: (Z)-3,4-dimethyl-1-(4-nitrophenyl)penta-1,3-dien-2-yl acetate
• Formula: C15 H17 N O4
• Calculated formula: C15 H17 N O4
• SMILES: O(C(=C\c1ccc(N(=O)=O)cc1)/C(=C(C)C)C)C(=O)C
• Title of publication: Experimental and theoretical investigation into the gold-catalyzed reactivity of cyclopropenylmethyl acetates.
• Authors of publication: Seraya, Elaine; Slack, Eric; Ariafard, Alireza; Yates, Brian F.; Hyland, Christopher J. T.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 21
• Pages of publication: 4768 - 4771
• a: 6.999 ± 0.009 Å
• b: 12.277 ± 0.015 Å
• c: 17.34 ± 0.02 Å
• α: 93.43 ± 0.02°
• β: 91.45 ± 0.02°
• γ: 106.06 ± 0.02°
• Cell volume: 1428 ± 3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.1997
• Weighted residual factors for all reflections included in the refinement: 0.2097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No