Information card for entry 4035607

Structure parameters

• Formula: C18 H17 N
• Calculated formula: C18 H17 N
• SMILES: n1(C)c2ccccc2c(c1C(=C)C)c1ccccc1
• Title of publication: Regioselective Synthesis of 2-Alkenylindoles and 2-Alkenylindole-3-carboxylates through the Cascade Reactions of N-Nitrosoanilines with Propargyl Alcohols.
• Authors of publication: Song, Xia; Gao, Cai; Li, Bin; Zhang, Xinying; Fan, Xuesen
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 15
• Pages of publication: 8509 - 8521
• a: 22.1891 ± 0.0017 Å
• b: 6.3782 ± 0.0006 Å
• c: 19.734 ± 0.002 Å
• α: 90°
• β: 90.833 ± 0.008°
• γ: 90°
• Cell volume: 2792.6 ± 0.4 ų
• Cell temperature: 295.2 ± 0.3 K
• Ambient diffraction temperature: 295.2 ± 0.3 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1443
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No