Information card for entry 4029119

Structure parameters

• Formula: C31 H34 N2 O6 S
• Calculated formula: C31 H34 N2 O6 S
• SMILES: n1c2c(c3nc(cc(c3cc2c(cc1C(=O)OC)OCC(C)C)OCC(C)C)C(=O)OC)SCc1ccccc1
• 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: 13.49 ± 0.003 Å
• b: 14.415 ± 0.003 Å
• c: 16.347 ± 0.003 Å
• α: 69.791 ± 0.015°
• β: 84.884 ± 0.016°
• γ: 88.811 ± 0.014°
• Cell volume: 2971.1 ± 1.1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1041
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.2167
• Weighted residual factors for all reflections included in the refinement: 0.2331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No