Information card for entry 2102016

Structure parameters

• Common name: Acetaminophen
• Chemical name: 4-acetaminophenol
• Formula: C8 H9 N O2
• Calculated formula: C8 H9 N O2
• SMILES: Oc1ccc(cc1)NC(=O)C
• Title of publication: Anisotropic crystal structure distortion of the monoclinic polymorph of acetaminophen at high hydrostatic pressures
• Authors of publication: Boldyreva, Elena V.; Shakhtshneider, Tatiana P.; Vasilchenko, Marina A.; Ahsbahs, Hans; Uchtmann, H.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 2
• Pages of publication: 299 - 309
• a: 6.625 ± 0.001 Å
• b: 7.985 ± 0.002 Å
• c: 11.916 ± 0.002 Å
• α: 90°
• β: 99.41 ± 0.03°
• γ: 90°
• Cell volume: 621.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for all reflections included in the refinement: 0.0632
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No