Information card for entry 2228574

Structure parameters

• Common name: isonipecotamide phenylacetate hemihydrate
• Chemical name: 4-Carbamoylpiperidinium phenylacetate hemihydrate
• Formula: C14 H21 N2 O3.5
• Calculated formula: C14 H21 N2 O3.5
• SMILES: O=C(N)C1CC[NH2+]CC1.O=C([O-])Cc1ccccc1.O
• Title of publication: 4-Carbamoylpiperidinium phenylacetate hemihydrate
• Authors of publication: Smith, Graham; Wermuth, Urs D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3260
• a: 12.3107 ± 0.0009 Å
• b: 25.214 ± 0.002 Å
• c: 9.5402 ± 0.001 Å
• α: 90°
• β: 90.469 ± 0.009°
• γ: 90°
• Cell volume: 2961.2 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.0757
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes