Information card for entry 1508964

Structure parameters

• Formula: C25 H24 O4
• Calculated formula: C25 H24 O4
• SMILES: O=C1[C@@]2(Cc3ccccc13)[C@@H](CC=C(c1ccccc1)[C@@H]2CC=O)C(=O)OCC
• Title of publication: Aminocatalytic Asymmetric exo-Diels-Alder Reaction with Methiodide Salts of Mannich Bases and 2,4-Dienals to Construct Chiral Spirocycles.
• Authors of publication: Zhang, Shan-Jun; Zhang, Jun; Zhou, Qing-Qing; Dong, Lin; Chen, Ying-Chun
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 4
• Pages of publication: 968 - 971
• a: 8.4742 ± 0.0001 Å
• b: 11.5299 ± 0.0002 Å
• c: 10.6213 ± 0.0001 Å
• α: 90°
• β: 103.223 ± 0.001°
• γ: 90°
• Cell volume: 1010.26 ± 0.02 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No