Information card for entry 7211136

Structure parameters

• Common name: Phenacetin hydrochloride salt trihydrate
• Formula: C20 H33 Cl2 N2 O7
• Calculated formula: C20 H33 Cl2 N2 O7
• SMILES: [Cl-].[Cl-].[OH3+].O(c1ccc(NC(=[OH+])C)cc1)CC.O(c1ccc(NC(=O)C)cc1)CC.O.O
• Title of publication: Synthon preference in O-protonated amide crystals ‒ dominance of short strong hydrogen bonds
• Authors of publication: Perumalla, Sathyanarayana Reddy; Sun, Changquan Calvin
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 44
• Pages of publication: 8941
• a: 6.7923 ± 0.0004 Å
• b: 13.4759 ± 0.0008 Å
• c: 14.1913 ± 0.0008 Å
• α: 76.127 ± 0.001°
• β: 77.312 ± 0.001°
• γ: 87.962 ± 0.001°
• Cell volume: 1230.08 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1715
• Weighted residual factors for all reflections included in the refinement: 0.1835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.315
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No