Information card for entry 4023644

Structure parameters

• Formula: C18 H14 Br Cl O2
• Calculated formula: C18 H14 Br Cl O2
• SMILES: Brc1ccc(/C=C\2[C@H](OC(=O)c3ccccc3)[C@@H](Cl)C2)cc1
• Title of publication: Substrate-Controlled Selective Proximal and Distal C-C Bond Cleavage via Lewis Acid Mediated O-Acylation of 2-(Arylmethylene)cyclopropylaldehyde: A Stereoselective Synthesis of Bifunctional Methylenecyclobutanes and 1,3-Conjugated Dienes
• Authors of publication: Xian Huang; Maozhong Miao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 6884 - 6887
• a: 8.329 ± 0.0008 Å
• b: 13.1065 ± 0.0013 Å
• c: 14.8142 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1617.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 0.867
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No