Information card for entry 4037075

Structure parameters

• Formula: C25 H27 N O
• Calculated formula: C25 H27 N O
• SMILES: [C@H](C)(c1ccccc1)N1CCc2ccccc2[C@@H]1Cc1ccc(cc1)OC
• Title of publication: Synthesis of Tetrahydroisoquinoline Alkaloids and Related Compounds through the Alkylation of Anodically Prepared α-Amino Nitriles.
• Authors of publication: Benmekhbi, Lotfi; Louafi, Fadila; Roisnel, Thierry; Hurvois, Jean-Pierre
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 15
• Pages of publication: 6721 - 6739
• a: 6.281 ± 0.0002 Å
• b: 19.8359 ± 0.0007 Å
• c: 7.8253 ± 0.0003 Å
• α: 90°
• β: 91.333 ± 0.002°
• γ: 90°
• Cell volume: 974.68 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No