Information card for entry 2013902

Structure parameters

• Chemical name: 3-[4-(2-Fluorophenyl)piperazin-1-ylmethyl]-5-methyl-1,3-benzoxazol-2(3H)-one
• Formula: C19 H20 F N3 O2
• Calculated formula: C19 H20 F N3 O2
• SMILES: Fc1ccccc1N1CCN(CC1)CN1C(=O)Oc2ccc(cc12)C
• Title of publication: 3-[4-(4-Fluorophenyl)piperazin-1-ylmethyl]-5-methyl-1,3-benzoxazol-2(3<i>H</i>)-one and 3-[4-(2-fluorophenyl)piperazin-1-ylmethyl]-5-methyl-1,3-benzoxazol-2(3<i>H</i>)-one
• Authors of publication: Yavuz Köysal; Şamil Işık; Meriç Köksal; Hakkı Erdog̃an; Nesrin Gokhan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o232 - o234
• a: 15.7467 ± 0.001 Å
• b: 9.547 ± 0.0004 Å
• c: 11.4779 ± 0.0006 Å
• α: 90°
• β: 91.422 ± 0.005°
• γ: 90°
• Cell volume: 1724.98 ± 0.16 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: 0.0488
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No