Information card for entry 1503118

Structure parameters

• Formula: C17 H19 N O6
• Calculated formula: C17 H19 N O6
• SMILES: O=N(=O)c1ccc(cc1)/C=C(\C)/C(=C/C(=O)OCC)C(=O)OCC
• Title of publication: Stereoselective synthesis of 1,2,3,4-tetrasubstituted dienes from allenoates and aldehydes: an observation of phosphine-induced chemoselectivity.
• Authors of publication: Xu, Silong; Zou, Wen; Wu, Guiping; Song, Haibin; He, Zhengjie
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 15
• Pages of publication: 3556 - 3559
• a: 8.8667 ± 0.0018 Å
• b: 9.048 ± 0.0018 Å
• c: 11.101 ± 0.002 Å
• α: 105.71 ± 0.03°
• β: 98.61 ± 0.03°
• γ: 96.29 ± 0.03°
• Cell volume: 837.1 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0852
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.1508
• Goodness-of-fit parameter for all reflections included in the refinement: 0.613
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No