Information card for entry 4026683

Structure parameters

• Formula: C33 H39 N9 O9
• Calculated formula: C33 H39 N9 O9
• SMILES: O1NC(=O)CN(NC(=O)CONC(=O)CN(NC(=O)CONC(=O)CN(NC(=O)C1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1
• Title of publication: Z/E Isomerism in Nα-Nα-Disubstituted Hydrazides and the Amidoxy Bond: Application to the Conformational Analysis of Pseudopeptides Built of Hydrazinoacids and α-Aminoxyacids
• Authors of publication: Philippe Le Grel; Arnaud Salaün; Clémence Mocquet; Barbara Le Grel; Thierry Roisnel; Michel Potel
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 8756 - 8767
• a: 43.124 ± 0.004 Å
• b: 6.6863 ± 0.001 Å
• c: 28.0461 ± 0.0003 Å
• α: 90°
• β: 119.472 ± 0.001°
• γ: 90°
• Cell volume: 7040.3 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0887
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1798
• Weighted residual factors for all reflections included in the refinement: 0.1905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No