Information card for entry 2101941

Structure parameters

• Chemical name: 1-[(3-trifluoromethyl)phenyl-4-methylpiperazine maleate
• Formula: C16 H19 F3 N2 O4
• Calculated formula: C16 H19 F3 N2 O4
• SMILES: N1(c2cc(C(F)(F)F)ccc2)CC[NH+](C)CC1.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: 15.91 ± 0.002 Å
• b: 6.0477 ± 0.0011 Å
• c: 18.66 ± 0.002 Å
• α: 90°
• β: 108.028 ± 0.01°
• γ: 90°
• Cell volume: 1707.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.092
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections: 0.1468
• Weighted residual factors for significantly intense reflections: 0.1353
• Goodness-of-fit parameter for all reflections: 1.047
• Goodness-of-fit parameter for significantly intense reflections: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No