Information card for entry 4117748

Structure parameters

• Formula: C16 H17 Br O3
• Calculated formula: C16 H17 Br O3
• SMILES: c1cc(ccc1C(=O)[C@@H]1C=C[C@@H]2CCCO[C@]12OC)Br.c1cc(ccc1C(=O)[C@H]1C=C[C@H]2CCCO[C@@]12OC)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: 12.034 ± 0.002 Å
• b: 15.092 ± 0.002 Å
• c: 15.799 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2869.4 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P c 21 n
• Hall space group symbol: P -2n -2ac
• Residual factor for all reflections: 0.0968
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.178
• Weighted residual factors for all reflections included in the refinement: 0.2029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54176 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No