Information card for entry 7105913

Structure parameters

• Formula: C33 H26 Br N3 O2
• Calculated formula: C33 H26 Br N3 O2
• SMILES: Brc1ccc(cc1)C[C@@]1(N(C(=O)Oc2ccccc2)CCc2c3c(n(Cc4ccccc4)c12)cccc3)C#N
• Title of publication: Catalytic asymmetric synthesis of 1,1-disubstituted tetrahydro-b-carbolines by phase-transfer catalyzed alkylations
• Authors of publication: Seiji Shirakawa; Kun Liu; Hironobu Ito; Keiji Maruoka
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 1515
• a: 10.731 ± 0.00019 Å
• b: 21.0995 ± 0.0004 Å
• c: 11.9876 ± 0.0003 Å
• α: 90°
• β: 91.2195 ± 0.0011°
• γ: 90°
• Cell volume: 2713.6 ± 0.1 ų
• Cell temperature: 123.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.2107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No