Information card for entry 7153556

Structure parameters

• Common name: 3736-D4
• Formula: C17 H11 Br N2 O
• Calculated formula: C17 H11 Br N2 O
• SMILES: Brc1cc(c2nc3[nH]c4ccccc4c3cc2)c(O)cc1
• 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: 14.5336 ± 0.0005 Å
• b: 6.3146 ± 0.0002 Å
• c: 15.7054 ± 0.0006 Å
• α: 90°
• β: 108.49 ± 0.002°
• γ: 90°
• Cell volume: 1366.94 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No