Information card for entry 7131892

Structure parameters

• Formula: C15 H15 Br2 N O5
• Calculated formula: C15 H15 Br2 N O5
• SMILES: BrCC1(O/C(=N\CC(=O)OC)c2c(C1)cc(Br)cc2)C(=O)OC
• Title of publication: Ru(II)/Ru(IV)-catalyzed C(sp²)-H allylation with alkene difunctionalization to access isochroman-1-imines.
• Authors of publication: Joshi, Ashish; Moorthy, Shruti; Chavada, Lilesh Rambhai; Singh, Saurabh Kumar; Pandey, Ashok Kumar
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• a: 8.1671 ± 0.0005 Å
• b: 9.92 ± 0.0006 Å
• c: 11.5668 ± 0.0006 Å
• α: 109.881 ± 0.002°
• β: 98.181 ± 0.002°
• γ: 102.053 ± 0.002°
• Cell volume: 838.33 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No