Information card for entry 4021808

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(=O)N(C[C@]2(C1)C)Cc1ccccc1.BrC1=C[C@H](Cl)[C@@]2(O)C(=O)N(C[C@@]2(C1)C)Cc1ccccc1
• 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: 6.542 ± 0.0008 Å
• b: 11.3679 ± 0.0012 Å
• c: 11.5336 ± 0.0012 Å
• α: 79.169 ± 0.007°
• β: 75.112 ± 0.008°
• γ: 85.849 ± 0.01°
• Cell volume: 813.92 ± 0.16 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No