Information card for entry 4501445

Structure parameters

• Formula: C32 H24 F N O3
• Calculated formula: C32 H24 F N O3
• SMILES: O1C(=C(c2nc3c(cc2C1OC)cccc3)c1ccc(OCc2ccc(F)cc2)cc1)c1ccccc1
• Title of publication: Pyrano[4,3-b]quinolines library generation via iodocyclization and palladium-catalyzed coupling reactions.
• Authors of publication: Aggarwal, Trapti; Imam, Maryam; Kaushik, Naveen K.; Chauhan, Virander S.; Verma, Akhilesh K.
• Journal of publication: ACS combinatorial science
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 530 - 536
• a: 11.89 ± 0.002 Å
• b: 17.956 ± 0.004 Å
• c: 12.679 ± 0.003 Å
• α: 90°
• β: 113.643 ± 0.004°
• γ: 90°
• Cell volume: 2479.7 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1605
• Residual factor for significantly intense reflections: 0.0932
• Weighted residual factors for significantly intense reflections: 0.2091
• Weighted residual factors for all reflections included in the refinement: 0.2352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No