Information card for entry 1511973

Structure parameters

• Formula: C26 H21 Br N2 O2
• Calculated formula: C26 H21 Br N2 O2
• SMILES: Brc1ccc2[nH]cc(c2c1)[C@]1(c2c(N(C1=O)Cc1ccccc1)ccc(C)c2)CC=O
• Title of publication: Organocatalytic Michael Addition of Indoles to Isatylidene-3-acetaldehydes: Application to the Formal Total Synthesis of (−)-Chimonanthine
• Authors of publication: Liu, Renrong; Zhang, Junliang
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 9
• Pages of publication: 2266
• a: 6.2078 ± 0.0006 Å
• b: 14.3876 ± 0.0013 Å
• c: 14.9337 ± 0.0013 Å
• α: 90°
• β: 98.625 ± 0.003°
• γ: 90°
• Cell volume: 1318.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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 all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No