Information card for entry 2202912

Structure parameters

• Chemical name: 3-[4-(2-Chlorophenyl)piperazinomethyl]-5-methyl-1-benzoxazolin-2(3H)-one
• Formula: C19 H20 Cl N3 O2
• Calculated formula: C19 H20 Cl N3 O2
• SMILES: Clc1c(N2CCN(CC2)Cn2c3c(oc2=O)ccc(c3)C)cccc1
• Title of publication: 3-[4-(2-Chlorophenyl)piperazinomethyl]-5-methyl-1-benzoxazolin-2(3<i>H</i>)-one
• Authors of publication: Yavuz Koysal; Şamil Işık; Meriç Köksal; Hakkı Erdog̃an; Nesrin Gökhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: o1975 - o1976
• a: 6.2122 ± 0.0007 Å
• b: 10.8899 ± 0.0012 Å
• c: 13.058 ± 0.0014 Å
• α: 84.042 ± 0.008°
• β: 84.028 ± 0.009°
• γ: 82.499 ± 0.009°
• Cell volume: 867.41 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes