Information card for entry 4032437

Structure parameters

• Formula: C32 H41 N9 O6
• Calculated formula: C32 H41 N9 O6
• SMILES: n1c(NC(=O)c2nc(n(c2C)C)CNC(=O)c2nc(n(c2C)C)CNC(=O)OC(C)(C)C)ccc2ccc3cccnc3c12.O.OC
• Title of publication: Bio-inspired Herringbone Foldamers: Strategy for Changing the Structure of Helices.
• Authors of publication: Adam, Abdulselam; Haberhauer, Gebhard; Wölper, Christoph
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 8
• Pages of publication: 4203 - 4215
• a: 14.5573 ± 0.0009 Å
• b: 9.7534 ± 0.0006 Å
• c: 22.1777 ± 0.0015 Å
• α: 90°
• β: 90.462 ± 0.002°
• γ: 90°
• Cell volume: 3148.8 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0706
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No