Information card for entry 7154833

Structure parameters

• Chemical name: 3-methoxypyrido[2',3':4,5]pyrrolo[1,2-<i>f</i>]phenanthridine
• Formula: C20 H14 N2 O
• Calculated formula: C20 H14 N2 O
• SMILES: n12c3cccnc3cc1c1ccc(OC)cc1c1ccccc21
• Title of publication: Pd(0)-catalyzed domino C-N coupling/hydroamination/C-H arylation reactions: efficient synthesis and photophysical properties of azaindolo[1,2-f]phenanthridines.
• Authors of publication: Ngo, Thang Ngoc; Janert, Frank; Ehlers, Peter; Hoang, Do Huy; Dang, Tuan Thanh; Villinger, Alexander; Lochbrunner, Stefan; Langer, Peter
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 4
• Pages of publication: 1293 - 1301
• a: 12.2153 ± 0.0002 Å
• b: 13.5599 ± 0.0002 Å
• c: 18.6521 ± 0.0003 Å
• α: 95.666 ± 0.001°
• β: 104.369 ± 0.001°
• γ: 107.679 ± 0.001°
• Cell volume: 2800.32 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0795
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No