Information card for entry 4023622

Structure parameters

• Chemical name: 2-benzyl-1-(p-bromophenyl)-1,2,3,4-tetrahydro-beta-carboline
• Formula: C24 H21 Br N2
• Calculated formula: C24 H21 Br N2
• SMILES: Brc1ccc([C@@H]2N(CCc3c2[nH]c2ccccc32)Cc2ccccc2)cc1
• Title of publication: Enantioselective BINOL-Phosphoric Acid Catalyzed Pictet-Spengler Reactions of N-Benzyltryptamine
• Authors of publication: Nishant V. Sewgobind; Martin J. Wanner; Steen Ingemann; René de Gelder; Jan H. van Maarseveen; Henk Hiemstra
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 6405 - 6408
• a: 12.1475 ± 0.0004 Å
• b: 5.8505 ± 0.00018 Å
• c: 14.4422 ± 0.0008 Å
• α: 90°
• β: 113.81 ± 0.003°
• γ: 90°
• Cell volume: 939.03 ± 0.07 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 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: 0.0754
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for all reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.0577
• Goodness-of-fit parameter for all reflections: 1.039
• 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