Information card for entry 4027073

Structure parameters

• Formula: C26 H35 N O
• Calculated formula: C26 H35 N O
• SMILES: O(c1cc2C3=C(C4(Nc2c(c1)C1=CCCCC1)CCCCC4)CCCC3)CC
• Title of publication: Unexpected 5,6,7,8,9,10-Hexahydro-6,6-pentamethylenephenanthridines and 2,3,4,5-Tetrahydro-4,4-tetramethylene-1H-cyclopenta[c]quinolines from Skraup-Doebner-Von Miller Quinoline Synthesis and Their Implications for the Mechanism of That Reaction
• Authors of publication: Jean Fotie; Hilaire V. Kemami Wangun; Frank R. Fronczek; Nancy Massawe; Bijay T. Bhattarai; Jessica L. Rhodus; Thomas A. Singleton; D. Scott Bohle
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 2784 - 2790
• a: 18.545 ± 0.003 Å
• b: 10.021 ± 0.002 Å
• c: 11.5921 ± 0.0015 Å
• α: 90°
• β: 92.327 ± 0.01°
• γ: 90°
• Cell volume: 2152.5 ± 0.6 ų
• Cell temperature: 95 ± 0.5 K
• Ambient diffraction temperature: 95 ± 0.5 K
• Number of distinct elements: 4
• 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: 0.0833
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No