Information card for entry 2101939

Structure parameters

• Chemical name: 1-(3-methoxyphenyl)piperazine maleate
• Formula: C15 H20 N2 O5
• Calculated formula: C15 H20 N2 O5
• SMILES: N1(CC[NH2+]CC1)c1cc(OC)ccc1.[O-]C(=O)/C=C\C(=O)O
• Title of publication: Structure and Serotonin 5-HT~2C~ Receptor Activity of <i>ortho</i>- and <i>meta</i>-Substituted Phenylpiperazines
• Authors of publication: Verdonk, M. L.; Voogd, J. W.; Kanters, J. A.; Kroon, J.; den Besten, R.; Brandsma, L.; Leysen, D.; Kelder, J.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 976 - 983
• a: 6.5086 ± 0.0011 Å
• b: 9.0954 ± 0.0007 Å
• c: 26.686 ± 0.005 Å
• α: 90°
• β: 93.325 ± 0.014°
• γ: 90°
• Cell volume: 1577.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2664
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections: 0.1947
• Weighted residual factors for significantly intense reflections: 0.1558
• Goodness-of-fit parameter for all reflections: 0.858
• Goodness-of-fit parameter for significantly intense reflections: 1.278
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No