Information card for entry 2103463

Structure parameters

• Common name: Paracetamol hemi-dimethylpiperazine
• Formula: C22 H32 N4 O4
• Calculated formula: C22 H32 N4 O4
• SMILES: CN1CCN(CC1)C.CC(=O)Nc1ccc(cc1)O.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: 10.697 ± 0.0009 Å
• b: 11.024 ± 0.0009 Å
• c: 9.4896 ± 0.0008 Å
• α: 90°
• β: 100.684 ± 0.002°
• γ: 90°
• Cell volume: 1099.65 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0563
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes