Information card for entry 2104364

Structure parameters

• Formula: C8 H9 N O2
• Calculated formula: C8 H9 N O2
• SMILES: Oc1ccc(NC(=O)C)cc1
• Title of publication: Charge density and electrostatic potential analyses in paracetamol
• Authors of publication: Bouhmaida, Nouzha; Bonhomme, François; Guillot, Benoît; Jelsch, Christian; Ghermani, Nour Eddine
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: 363 - 374
• a: 7.0915 ± 0.0003 Å
• b: 9.2149 ± 0.0004 Å
• c: 11.6015 ± 0.0005 Å
• α: 90°
• β: 97.865 ± 0.001°
• γ: 90°
• Cell volume: 751 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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 significantly intense reflections: 0.018
• Weighted residual factors for all reflections included in the refinement: 0.0205
• Goodness-of-fit parameter for all reflections included in the refinement: 0.887
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes