Information card for entry 2108899

Structure parameters

• Formula: C19 H32 N4 O4
• Calculated formula: C19 H32 N4 O4
• Title of publication: Ibuprofen and sila-ibuprofen: polarization effects in the crystal and enzyme environments
• Authors of publication: Kleemiss, Florian; Puylaert, Pim; Duvinage, Daniel; Fugel, Malte; Sugimoto, Kunihisa; Beckmann, Jens; Grabowsky, Simon
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 6
• Pages of publication: 892 - 905
• a: 9.3033 ± 0.0006 Å
• b: 14.8134 ± 0.001 Å
• c: 29.664 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4088.1 ± 0.5 ų
• Cell temperature: 100.01 K
• Ambient diffraction temperature: 100.01 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: 0.1039
• Residual factor for significantly intense reflections: 0.1009
• Weighted residual factors for significantly intense reflections: 0.2093
• Weighted residual factors for all reflections included in the refinement: 0.211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0522
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes