Information card for entry 4029121

Structure parameters

• Formula: C24 H30.5 N2 O6.25
• Calculated formula: C24 H30.6 N2 O6.3
• SMILES: n1c2Cc3nc(cc(c3Cc2c(cc1C(=O)OC)OCC(C)C)OCC(C)C)C(=O)OC.O
• Title of publication: Synthesis of 1,8-diazaanthracenes as building blocks for internally functionalized aromatic oligoamide foldamers.
• Authors of publication: Singleton, Michael L.; Castellucci, Nicola; Massip, Stéphane; Kauffmann, Brice; Ferrand, Yann; Huc, Ivan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 5
• Pages of publication: 2115 - 2122
• a: 8.005 Å
• b: 14.308 Å
• c: 20.389 Å
• α: 84.31°
• β: 85.91°
• γ: 83.79°
• Cell volume: 2305.78 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0476
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No