Information card for entry 7112375

Structure parameters

• Common name: CJ142
• Formula: C18 H12 Br N O3
• Calculated formula: C18 H12 Br N O3
• SMILES: Brc1c2c(c3c(c1)cccc3)[C@@H]([C@@H](N(=O)=O)O2)c1ccccc1
• Title of publication: Asymmetric synthesis of trans-dihydroarylfurans in a Friedel-Crafts/substitution domino reaction under squaramide catalysis.
• Authors of publication: Jarava-Barrera, Carlos; Esteban, Francisco; Navarro-Ranninger, Carmen; Parra, Alejandro; Alemán, José
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 20
• Pages of publication: 2001 - 2003
• a: 9.8447 ± 0.0007 Å
• b: 9.9217 ± 0.0007 Å
• c: 10.3511 ± 0.0013 Å
• α: 110.058 ± 0.004°
• β: 97.022 ± 0.004°
• γ: 115.079 ± 0.003°
• Cell volume: 816.53 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Duplicate of: 7108904
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No