Information card for entry 1512348

Structure parameters

• Common name: 130125a
• Formula: C21 H24 N2 O5
• Calculated formula: C21 H24 N2 O5
• SMILES: O=C1OC[C@H](N1C1=C[C@@H]2[C@@H](C[C@H]1CC2)C(=O)c1ccc(N(=O)=O)cc1)C(C)C
• 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: 11.3046 ± 0.0007 Å
• b: 26.6589 ± 0.0016 Å
• c: 6.2333 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1878.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No