Information card for entry 7221546

Structure parameters

• Common name: Metacetamol, 3-Acetamidophenol
• Chemical name: N-(3-Hydroxyphenyl)acetamide
• Formula: C8 H9 N O2
• Calculated formula: C8 H9 N O2
• SMILES: Oc1cc(NC(=O)C)ccc1
• Title of publication: A new polymorph of metacetamol
• Authors of publication: McGregor, Lindsay; Rychkov, Denis A.; Coster, Paul L.; Day, Sarah; Drebushchak, Valeri A.; Achkasov, Andrei F.; Nichol, Gary S.; Pulham, Colin R.; Boldyreva, Elena V.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 32
• Pages of publication: 6183
• a: 7.6202 ± 0.0008 Å
• b: 19.01 ± 0.003 Å
• c: 10.1116 ± 0.0008 Å
• α: 90°
• β: 90.388 ± 0.008°
• γ: 90°
• Cell volume: 1464.7 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1251
• Residual factor for significantly intense reflections: 0.1094
• Weighted residual factors for significantly intense reflections: 0.3354
• Weighted residual factors for all reflections included in the refinement: 0.3476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No