Information card for entry 4028928

Structure parameters

• Formula: C10 H12 N2 O3
• Calculated formula: C10 H12 N2 O3
• SMILES: O=N(=O)c1c(cccc1)[C@@H](NC(=O)C)C
• Title of publication: Synthesis and Characterization of Nitroaromatic Peptoids: Fine Tuning Peptoid Secondary Structure through Monomer Position and Functionality
• Authors of publication: Fowler, Sarah A.; Luechapanichkul, Rinrada; Blackwell, Helen E.
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Journal issue: 4
• Pages of publication: 1440 - 1449
• a: 7.9423 ± 0.0019 Å
• b: 7.9423 ± 0.0019 Å
• c: 16.974 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1070.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0845
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 0.791
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No