Information card for entry 2228640

Structure parameters

• Chemical name: <i>N</i>-(4-{4-[2-(Trifluoromethoxy)phenyl]piperazin-1-yl}butyl)thiophene-2- carboxamide
• Formula: C20 H28 F3 N3 O4 S
• Calculated formula: C20 H28 F3 N3 O4 S
• SMILES: O=C(c1cccs1)NCCCCN1CCN(CC1)c1ccccc1OC(F)(F)F.O.O
• Title of publication: <i>N</i>-(4-{4-[2-(Trifluoromethoxy)phenyl]piperazin-1-yl}butyl)thiophene-2-carboxamide dihydrate
• Authors of publication: Cai, Jin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o125
• a: 9.361 ± 0.002 Å
• b: 35.966 ± 0.009 Å
• c: 6.9102 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2326.5 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0855
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.1734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes