Information card for entry 2103462

Structure parameters

• Common name: Paracetamol hemi-dioxane
• Formula: C10 H13 N O3
• Calculated formula: C10 H13 N O3
• SMILES: O1CCOCC1.CC(=O)Nc1ccc(cc1)O
• Title of publication: The formation of paracetamol (acetaminophen) adducts with hydrogen-bond acceptors
• Authors of publication: Oswald, Iain D. H.; Allan, David R.; McGregor, Pamela A.; Motherwell, W. D. Samuel; Parsons, Simon; Pulham, Colin R.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 6
• Pages of publication: 1057 - 1066
• a: 12.421 ± 0.005 Å
• b: 12.056 ± 0.004 Å
• c: 13.396 ± 0.003 Å
• α: 90°
• β: 91.51 ± 0.03°
• γ: 90°
• Cell volume: 2005.3 ± 1.1 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 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 all reflections: 0.0942
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.2024
• Weighted residual factors for all reflections included in the refinement: 0.2243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes