Information card for entry 7211137

Structure parameters

• Common name: Phenacetin hemi hydrobromide
• Formula: C20 H27 Br N2 O4
• Calculated formula: C20 H27 Br N2 O4
• SMILES: O(c1ccc(NC(=[OH+])C)cc1)CC.O(CC)c1ccc(NC(=O)C)cc1.[Br-]
• 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: 13.3 ± 0.0007 Å
• b: 12.1554 ± 0.0007 Å
• c: 28.501 ± 0.0014 Å
• α: 90°
• β: 111.742 ± 0.002°
• γ: 90°
• Cell volume: 4279.9 ± 0.4 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: 0.0423
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No