Information card for entry 1502056

Structure parameters

• Formula: C21 H21 N O4
• Calculated formula: C21 H21 N O4
• SMILES: N(=O)(=O)c1ccc(cc1)C(=O)OC(=C)/C(=C/c1ccccc1)CCCC
• Title of publication: Highly stereoselective facile synthesis of 2-acetoxy-1,3(E)-alkadienes via a Rh(I)-catalyzed isomerization of 2,3-allenyl carboxylates.
• Authors of publication: Zhang, Xiaobing; Fu, Chunling; Ma, Shengming
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 1920 - 1923
• a: 7.7254 ± 0.0007 Å
• b: 8.2025 ± 0.0007 Å
• c: 29.583 ± 0.003 Å
• α: 90°
• β: 96.638 ± 0.003°
• γ: 90°
• Cell volume: 1862 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1451
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No