Information card for entry 2108897

Structure parameters

• Formula: C21 H29 N O2
• Calculated formula: C21 H29 N O2
• 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: 5.913 ± 0.0012 Å
• b: 15.305 ± 0.003 Å
• c: 22.257 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2014.2 ± 0.7 ų
• Cell temperature: 25 K
• Ambient diffraction temperature: 25 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: 0.0736
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1849
• Weighted residual factors for all reflections included in the refinement: 0.1864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0354
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.3567 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes