Information card for entry 7132852

Structure parameters

• Formula: C21 H19 N O2
• Calculated formula: C21 H19 N O2
• SMILES: n12c(c(C(=O)OC)cc1c1ccc(cc1)C)c1ccccc1CC2
• Title of publication: One-pot C-N/C-C bond formation and oxidation of donor-acceptor cyclopropanes with tetrahydroisoquinolines: access to benzo-fused indolizines.
• Authors of publication: Karjee, Pallab; Debnath, Bijoy; Mandal, Santu; Saha, Sharajit; Punniyamurthy, Tharmalingam
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 30
• Pages of publication: 4068 - 4071
• a: 10.0187 ± 0.0006 Å
• b: 15.8815 ± 0.001 Å
• c: 10.6953 ± 0.0007 Å
• α: 90°
• β: 99.728 ± 0.002°
• γ: 90°
• Cell volume: 1677.28 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.1009
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.185
• Weighted residual factors for all reflections included in the refinement: 0.2209
• Goodness-of-fit parameter for all reflections included in the refinement: 0.853
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No