Information card for entry 2243311

Structure parameters

• Chemical name: 4-(4-Methoxyphenyl)piperazin-1-ium 4-aminobenzoate monohydrate
• Formula: C18 H25 N3 O4
• Calculated formula: C18 H25 N3 O4
• SMILES: [NH2+]1CCN(CC1)c1ccc(cc1)OC.c1(ccc(cc1)N)C(=O)[O-].O
• Title of publication: Crystal structures of the recreational drug <i>N</i>-(4-methoxyphenyl)piperazine (MeOPP) and three of its salts
• Authors of publication: Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Harish Chinthal, Chayanna; Foro, Sabine; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 4
• Pages of publication: 488 - 495
• a: 6.259 ± 0.0007 Å
• b: 7.4549 ± 0.0009 Å
• c: 19.269 ± 0.002 Å
• α: 83.28 ± 0.01°
• β: 84.74 ± 0.001°
• γ: 85.38 ± 0.01°
• Cell volume: 886.94 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1315
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.16
• Weighted residual factors for all reflections included in the refinement: 0.1868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes