Information card for entry 4032243

Structure parameters

• Chemical name: (S)-N-(2-(5-bromo-2-methyl-1H-indol-3-yl)-1-phenylethyl)acetamide
• Formula: C19 H19 Br N2 O
• Calculated formula: C19 H19 Br N2 O
• SMILES: Brc1cc2c(c([nH]c2cc1)C)C[C@H](NC(=O)C)c1ccccc1
• Title of publication: Synthesis of Branched Tryptamines via the Domino Cloke-Stevens/Grandberg Rearrangement.
• Authors of publication: Salikov, Rinat F.; Trainov, Konstantin P.; Levina, Anastasia A.; Belousova, Irina K.; Medvedev, Michael G.; Tomilov, Yury V.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 1
• Pages of publication: 790 - 795
• a: 8.1146 ± 0.0011 Å
• b: 19.14 ± 0.003 Å
• c: 11.5187 ± 0.0016 Å
• α: 90°
• β: 110.431 ± 0.003°
• γ: 90°
• Cell volume: 1676.5 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0567
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 0.898
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No