Information card for entry 1502516

Structure parameters

• Formula: C31 H29 Br O5
• Calculated formula: C31 H29 Br O5
• SMILES: Brc1cc([C@@]23O/C(=C/C(=O)OCC)C[C@@H]([C@H]3[C@H]2C(=O)OCC)c2ccc(cc2)c2ccccc2)ccc1
• Title of publication: Development of a formal catalytic asymmetric [4+2] addition of ethyl-2,3-butadienoate with acyclic enones.
• Authors of publication: Ashtekar, Kumar Dilip; Staples, Richard J.; Borhan, Babak
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 21
• Pages of publication: 5732 - 5735
• a: 6.0456 ± 0.0006 Å
• b: 9.8728 ± 0.001 Å
• c: 23.236 ± 0.002 Å
• α: 90°
• β: 93.94 ± 0.001°
• γ: 90°
• Cell volume: 1383.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0876
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No