Information card for entry 4117755

Structure parameters

• Formula: C20 H25 Br O4
• Calculated formula: C20 H25 Br O4
• SMILES: c1(ccc(cc1)C(=O)OCC1=C[C@H]([C@]2([C@@H]1CCCO2)OC)CCC)Br.c1(ccc(cc1)C(=O)OCC1=C[C@@H]([C@@]2([C@H]1CCCO2)OC)CCC)Br
• Title of publication: Formal Intramolecular (4 + 1)-Cycloaddition of Dialkoxycarbenes: Control of the Stereoselectivity and a Mechanistic Portrait
• Authors of publication: Francis Beaumier; Marianne Dupuis; Claude Spino; Claude Y. Legault
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 5938 - 5953
• a: 6.1743 ± 0.0018 Å
• b: 12.3846 ± 0.0017 Å
• c: 13.243 ± 0.004 Å
• α: 86.96 ± 0.018°
• β: 80.68 ± 0.02°
• γ: 80.571 ± 0.017°
• Cell volume: 985.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2242
• Residual factor for significantly intense reflections: 0.0841
• Weighted residual factors for significantly intense reflections: 0.1986
• Weighted residual factors for all reflections included in the refinement: 0.2482
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation wavelength: 1.54176 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No