Information card for entry 4029574

Structure parameters

• Formula: C21 H21 N3 O9
• Calculated formula: C21 H21 N3 O6
• SMILES: n1c(cc(c2c1c(c1c(c2)c(cc(n1)C(=O)OC)OC)C)OC)C(=O)OC.CC#N
• Title of publication: Expanding the registry of aromatic amide foldamers: folding, photochemistry and assembly using diaza-anthracene units.
• Authors of publication: Berni, Emanuela; Dolain, Christel; Kauffmann, Brice; Léger, Jean-Michel; Zhan, Chuanlang; Huc, Ivan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2008
• Journal volume: 73
• Journal issue: 7
• Pages of publication: 2687 - 2694
• a: 7.0804 ± 0.001 Å
• b: 10.7575 ± 0.0002 Å
• c: 25.6538 ± 0.0004 Å
• α: 90°
• β: 97.0277 ± 0.0007°
• γ: 90°
• Cell volume: 1939.3 ± 0.3 ų
• Cell temperature: 423 ± 2 K
• Ambient diffraction temperature: 423 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No