Information card for entry 4026684

Structure parameters

• Formula: C11 H15 N3 O2
• Calculated formula: C11 H15 N3 O2
• SMILES: N(NC(=O)C)(Cc1ccccc1)CC(=O)N
• 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: 7.9242 ± 0.0002 Å
• b: 15.6107 ± 0.0003 Å
• c: 10.0393 ± 0.0002 Å
• α: 90°
• β: 105.906 ± 0.001°
• γ: 90°
• Cell volume: 1194.34 ± 0.05 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No