Information card for entry 7207516

Structure parameters

• Common name: Acetaminophen hydrochloride hydrate
• Formula: C8 H12 Cl N O3
• Calculated formula: C8 H12 Cl N O3
• SMILES: [Cl-].Oc1ccc([NH+]=C(O)C)cc1.O
• Title of publication: Ionized form of acetaminophen with improved compaction properties
• Authors of publication: Perumalla, Sathyanarayana Reddy; Shi, Limin; Sun, Changquan Calvin
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 2389
• a: 6.2761 ± 0.0006 Å
• b: 22.345 ± 0.002 Å
• c: 6.8833 ± 0.0007 Å
• α: 90°
• β: 97.257 ± 0.001°
• γ: 90°
• Cell volume: 957.58 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0306
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No