Information card for entry 1559415

Structure parameters

• Common name: sila-ibuprofen
• Formula: C12 H18 O2 Si
• Calculated formula: C12 H18 O2 Si
• SMILES: [SiH](Cc1ccc(cc1)C(C(=O)O)C)(C)C
• Title of publication: Sila-Ibuprofen.
• Authors of publication: Kleemiss, Florian; Justies, Aileen; Duvinage, Daniel; Watermann, Patrick; Ehrke, Eric; Sugimoto, Kunihisa; Fugel, Malte; Malaspina, Lorraine A.; Dittmer, Anneke; Kleemiss, Torsten; Puylaert, Pim; King, Nelly R.; Staubitz, Anne; Tzschentke, Thomas M.; Dringen, Ralf; Grabowsky, Simon; Beckmann, Jens
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2020
• a: 14.814 ± 0.003 Å
• b: 7.972 ± 0.0016 Å
• c: 10.798 ± 0.002 Å
• α: 90 ± 0°
• β: 100.7 ± 0.03°
• γ: 90 ± 0°
• Cell volume: 1253 ± 0.4 ų
• Cell temperature: 25 ± 2 K
• Ambient diffraction temperature: 25 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.58973
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.3761 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No