Information card for entry 7061595

Structure parameters

• Common name: Ibu-Pro-Val-OMe
• Formula: C15 H26 N2 O4
• Calculated formula: C15 H26 N2 O4
• SMILES: O(C(=O)[C@@H](NC(=O)[C@H]1N(C(=O)C(C)C)CCC1)C(C)C)C
• Title of publication: van der Waals interactions to control amide cis–trans isomerism
• Authors of publication: Gupta, Sunil K.; Banerjee, Shreya; Prabhakaran, Erode N.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 26
• Pages of publication: 12470 - 12473
• a: 8.9 ± 0.002 Å
• b: 8.958 ± 0.002 Å
• c: 10.397 ± 0.002 Å
• α: 92.153 ± 0.013°
• β: 96.035 ± 0.013°
• γ: 94.714 ± 0.012°
• Cell volume: 820.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 0.845
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No