Information card for entry 1503857

Structure parameters

• Chemical name: 1-(2,2-Dimethylpropyl)-3-bromo-4-(2-methoxynaphthalen-1-yl)- 5,6,7,8-tetrahydro-1H-quinolin-2-one
• Formula: C31 H34 Br N O2
• Calculated formula: C31 H34 Br N O2
• SMILES: Brc1c(c2c(OC)ccc3ccccc23)c2c(n(c1=O)CC(C)(C)C)CCCC2.c1ccccc1
• Title of publication: Highly enantioselective construction of axial chirality by palladium-catalyzed cycloisomerization of N-alkenyl arylethynylamides.
• Authors of publication: Imase, Hidetomo; Suda, Takeshi; Shibata, Yu; Noguchi, Keiichi; Hirano, Masao; Tanaka, Ken
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 8
• Pages of publication: 1805 - 1808
• a: 9.15783 ± 0.00017 Å
• b: 17.0989 ± 0.0003 Å
• c: 17.1807 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2690.31 ± 0.08 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No