Information card for entry 4023548

Structure parameters

• Formula: C14 H14 Br O2.5
• Calculated formula: C14 H14 Br O2.5
• SMILES: Brc1ccc(C2CCC(=O)C3=C2OCC3)cc1.O
• Title of publication: Lewis Acid-Mediated Reactions of 1-Cyclopropyl-2-arylethanone Derivatives with Allenic Ester, Ethyl Acetoacetate, and Methyl Acrylate
• Authors of publication: Min Shi; Xiang-Ying Tang; Yong-Hua Yang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 5311 - 5318
• a: 45.814 ± 0.007 Å
• b: 9.4317 ± 0.0013 Å
• c: 11.6643 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5040.2 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No