Information card for entry 4029582

Structure parameters

• Formula: C34 H38 N10 O4
• Calculated formula: C34 H38 N10 O4
• SMILES: N1N(CC(=O)NN(CC(=O)NN(CC(=O)NN(CC1=O)Cc1ccccc1)Cc1cccnc1)Cc1ccccc1)Cc1cnccc1
• Title of publication: Aza-beta3-cyclotetrapeptides.
• Authors of publication: Salaün, Arnaud; Mocquet, Clémence; Perochon, Romain; Lecorgne, Aurélien; Le Grel, Barbara; Potel, Michel; Le Grel, Philippe
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2008
• Journal volume: 73
• Journal issue: 21
• Pages of publication: 8579 - 8582
• a: 19.2135 ± 0.0002 Å
• b: 13.729 ± 0.0001 Å
• c: 24.881 ± 0.0003 Å
• α: 90°
• β: 91.497 ± 0.001°
• γ: 90°
• Cell volume: 6560.92 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1192
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1748
• Weighted residual factors for all reflections included in the refinement: 0.213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4023796
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No