Information card for entry 4021809

Structure parameters

• Formula: C16 H17 Br Cl N O2
• Calculated formula: C16 H17 Br Cl N O2
• SMILES: BrC1=C[C@@H](Cl)[C@]2(O)[C@](C)(CN(C2=O)Cc2ccccc2)C1.BrC1=C[C@H](Cl)[C@@]2(O)[C@@](C)(CN(C2=O)Cc2ccccc2)C1
• Title of publication: Halo Substituent Effects on Intramolecular Cycloadditions Involving Furanyl Amides
• Authors of publication: Albert Padwa; Kenneth R. Crawford; Christopher S. Straub; Susan N. Pieniazek; K. N. Houk
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 5432 - 5439
• a: 9.6959 ± 0.001 Å
• b: 9.2239 ± 0.0006 Å
• c: 36.216 ± 0.003 Å
• α: 90°
• β: 92.532 ± 0.008°
• γ: 90°
• Cell volume: 3235.8 ± 0.5 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No