Information card for entry 7153557

Structure parameters

• Formula: C19 H16 N2
• Calculated formula: C19 H16 N2
• SMILES: [nH]1c2c(c3c(c4cc(C)ccc4)cc(nc13)C)cccc2
• Title of publication: Rapid access to α-carbolines via a one-pot tandem reaction of α,β-unsaturated ketones with 2-nitrophenylacetonitrile and the anti-proliferative activities of the products.
• Authors of publication: Zhang, Xiaofei; He, Qian; Xiang, Haoyue; Song, Shanshan; Miao, Zehong; Yang, Chunhao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 355 - 361
• a: 4.8242 ± 0.0017 Å
• b: 12.372 ± 0.004 Å
• c: 12.693 ± 0.005 Å
• α: 104.81 ± 0.02°
• β: 95.57 ± 0.02°
• γ: 90.93 ± 0.02°
• Cell volume: 728.3 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No