Information card for entry 7113592

Structure parameters

• Common name: paracetamol monomethanolate
• Chemical name: paracetamol monomethanolate
• Formula: C9 H13 N O3
• Calculated formula: C9 H13 N O3
• SMILES: Oc1ccc(NC(=O)C)cc1.OC
• Title of publication: Pressure-induced formation of a solvate of paracetamol
• Authors of publication: Fabbiani, Francesca P. A.; Allan, David R.; Dawson, Alice; David, William I. F.; McGregor, Pamela A.; Oswald, Iain D. H.; Parsons, Simon; Pulham, Colin R.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 24
• Pages of publication: 3004 - 3005
• a: 7.63 ± 0.002 Å
• b: 17.209 ± 0.003 Å
• c: 7.371 ± 0.0011 Å
• α: 90°
• β: 115.52 ± 0.03°
• γ: 90°
• Cell volume: 873.4 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.1848
• Residual factor for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections: 0.2161
• Weighted residual factors for significantly intense reflections: 0.1845
• Weighted residual factors for all reflections included in the refinement: 0.2161
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9312
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7103910
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No