Information card for entry 7119235

Structure parameters

• Formula: C11 H11 N O4
• Calculated formula: C11 H11 N O4
• SMILES: CC(=O)Nc1ccc(cc1C=O)C(=O)OC
• Title of publication: An α-helical peptidomimetic scaffold for dynamic combinatorial library formation.
• Authors of publication: Busschaert, Nathalie; Thompson, Sam; Hamilton, Andrew D.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 53
• Journal issue: 2
• Pages of publication: 313 - 316
• a: 3.8385 ± 0.0006 Å
• b: 10.348 ± 0.0017 Å
• c: 12.844 ± 0.002 Å
• α: 93.967 ± 0.003°
• β: 90.145 ± 0.003°
• γ: 95.188 ± 0.003°
• Cell volume: 506.85 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1581
• Weighted residual factors for all reflections included in the refinement: 0.1662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No