Information card for entry 7156590

Structure parameters

• Formula: C29 H23 N O3
• Calculated formula: C29 H23 N O3
• Title of publication: Direct (het)arylation of tetrahydroisoquinolines via a metal and oxidant free C(sp³)-H functionalization enabled three component reaction.
• Authors of publication: Haldar, Surajit; Jana, Chandan K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 7
• Pages of publication: 1800 - 1804
• a: 15.1652 ± 0.0008 Å
• b: 15.1364 ± 0.0013 Å
• c: 19.9955 ± 0.0013 Å
• α: 90°
• β: 106.48 ± 0.006°
• γ: 90°
• Cell volume: 4401.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1957
• Residual factor for significantly intense reflections: 0.0905
• Weighted residual factors for significantly intense reflections: 0.1964
• Weighted residual factors for all reflections included in the refinement: 0.3323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No