Information card for entry 2105052

Structure parameters

• Common name: acetaminophen
• Formula: C8 H9 N O2
• Calculated formula: C8 H9 N O2
• SMILES: c1(ccc(cc1)O)NC(=O)C
• Title of publication: Study of the single-crystal X-ray diffuse scattering in paracetamol polymorphs
• Authors of publication: Chan, E. J.; Goossens, D. J.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: 80 - 88
• a: 11.8237 ± 0.0004 Å
• b: 7.3971 ± 0.0003 Å
• c: 17.1526 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1500.19 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No