Information card for entry 4029116

Structure parameters

• Formula: C27 H32 N2 O8
• Calculated formula: C27 H32 N2 O8
• SMILES: c1(cc(c2c(n1)c(c1c(c2)c(cc(n1)C(=O)OC)OCC(C)C)COC(=O)C)OCC(C)C)C(=O)OC
• 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: 12.781 ± 0.005 Å
• b: 14.374 ± 0.005 Å
• c: 14.946 ± 0.007 Å
• α: 90°
• β: 107.124 ± 0.013°
• γ: 90°
• Cell volume: 2624.1 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0367
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.5419 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No