Information card for entry 4025734

Structure parameters

• Chemical name: 3-(4-Methoxyphenyl)dibenzo[a,k]phenanthridin-4(3H)-one ?
• Formula: C28 H19 N O2
• Calculated formula: C28 H19 N O2
• SMILES: C1(=O)c2c(c3ccccc3cc2)c2c(ccc3c2cccc3)N1c1ccc(cc1)OC
• Title of publication: Synthesis of Axially Chiral Amino Acid and Amino Alcohols via Additive-Ligand-Free Pd-Catalyzed Domino Coupling Reaction and Subsequent Transformations of the Product Amidoaza[5]helicene
• Authors of publication: Takumi Furuta; Junya Yamamoto; Yuki Kitamura; Ayano Hashimoto; Hyuma Masu; Isao Azumaya; Toshiyuki Kan; Takeo Kawabata
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 7010 - 7013
• a: 10.029 ± 0.003 Å
• b: 10.126 ± 0.004 Å
• c: 10.939 ± 0.004 Å
• α: 66.801 ± 0.004°
• β: 74.011 ± 0.004°
• γ: 68.931 ± 0.004°
• Cell volume: 941.1 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1153
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No