Information card for entry 1512347

Structure parameters

• Common name: 13113a
• Formula: C26 H27 N O3
• Calculated formula: C26 H27 N O3
• SMILES: O=C1OC[C@H](N1C1=C[C@@H]2CC[C@H]1C[C@@H]2C(=O)C)C(c1ccccc1)c1ccccc1
• Title of publication: A Highly Stereoselective Diels‒Alder Cycloaddition of Enones with Chiral Cyclic 2-Amidodienes Derived from Allenamides
• Authors of publication: Fang, Li-Chao; Hsung, Richard P.; Ma, Zhi-Xiong; Presser, William R.
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 18
• Pages of publication: 4842
• a: 8.7711 ± 0.0003 Å
• b: 11.3886 ± 0.0003 Å
• c: 20.3871 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2036.48 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No