Information card for entry 2241460

Structure parameters

• Chemical name: <i>N</i>-(3-Oxobutanoyl)-<i>L</i>-homoserine lactone
• Formula: C8 H11 N O4
• Calculated formula: C8 H11 N O4
• SMILES: O=C1OCC[C@@H]1NC(=O)CC(=O)C
• Title of publication: Crystal structure of <i>N</i>-(3-oxobutanoyl)-<small>L</small>-homoserine lactone
• Authors of publication: Newberry, R.W.; Raines, R.T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 2
• Pages of publication: 136 - 139
• a: 5.0215 ± 0.0004 Å
• b: 9.8852 ± 0.001 Å
• c: 17.7668 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 881.92 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.97 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0273
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes