Information card for entry 7107768

Structure parameters

• Formula: C13 H18 N4 O4
• Calculated formula: C13 H18 N4 O4
• SMILES: C(=O)(N)N(C)N(C)C(=O)CNC(=O)OCc1ccccc1
• Title of publication: Induction of chirality: experimental evidence of atropisomerism in azapeptides
• Authors of publication: Philipp A. Ottersbach; Gregor Schnakenburg; Michael Gutschow
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 5772
• a: 12.4949 ± 0.0012 Å
• b: 7.7324 ± 0.0008 Å
• c: 14.7304 ± 0.0016 Å
• α: 90°
• β: 92.741 ± 0.004°
• γ: 90°
• Cell volume: 1421.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0524
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No