Information card for entry 7151810

Structure parameters

• Common name: (E)-(2-chloro-3,4-dimethylpenta-1,3-dienyl)benzene
• Chemical name: (E)-(2-chloro-3,4-dimethylpenta-1,3-dienyl)benzene
• Formula: C13 H14 Cl N O2
• Calculated formula: C12.5 H14 Cl N O2
• Title of publication: Titanium-mediated rearrangement of cyclopropenylmethyl acetates to (E)-halodienes.
• Authors of publication: Gallego, Gary; Ariafard, Alireza; Tran, Kiet; Sandoval, David; Choi, Leera; Chen, Yi-Hsun; Yates, Brian F.; Tao, Fu-Ming; Hyland, Christopher J. T.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 3359 - 3363
• a: 13.0021 ± 0.0013 Å
• b: 7.2565 ± 0.0007 Å
• c: 14.3625 ± 0.0015 Å
• α: 90°
• β: 111.335 ± 0.001°
• γ: 90°
• Cell volume: 1262.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0866
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.223
• Weighted residual factors for all reflections included in the refinement: 0.2348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No