Information card for entry 1508950

Structure parameters

• Formula: C27 H19 N O
• Calculated formula: C27 H19 N O
• SMILES: n1(c2c(c(c(c1=O)c1ccccc1)c1ccccc1)cccc2)c1ccccc1
• Title of publication: Synthesis of Quinolones by Nickel-Catalyzed Cycloaddition via Elimination of Nitrile.
• Authors of publication: Nakai, Kenichiro; Kurahashi, Takuya; Matsubara, Seijiro
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 4
• Pages of publication: 856 - 859
• a: 9.459 ± 0.003 Å
• b: 10.483 ± 0.003 Å
• c: 11.488 ± 0.003 Å
• α: 94.23 ± 0.005°
• β: 97.208 ± 0.005°
• γ: 116.495 ± 0.004°
• Cell volume: 1000.6 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No