Information card for entry 7108905

Structure parameters

• Common name: CJ143
• Formula: C18 H12 Br N O3
• Calculated formula: C18 H12 Br N O3
• SMILES: Brc1ccc2ccc3c(c2c1)[C@@H]([C@@H](N(=O)=O)O3)c1ccccc1
• Title of publication: Asymmetric synthesis of trans-dihydroarylfurans in a Friedel-Crafts/substitution domino reaction under squaramide catalysis
• Authors of publication: Carlos Jarava-Barrera; Francisco Esteban; Carmen Navarro-Ranninger; Alejandro Parra; Jose Aleman
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 20
• Pages of publication: 2001 - 2003
• a: 9.005 ± 0.0011 Å
• b: 12.3558 ± 0.0014 Å
• c: 28.675 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3190.5 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0761
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No