Information card for entry 2228439

Structure parameters

• Chemical name: 3-Benzyl-6-(2-chlorobenzoyl)-1,3-benzoxazol-2(3<i>H</i>)-one
• Formula: C21 H14 Cl N O3
• Calculated formula: C21 H14 Cl N O3
• SMILES: Clc1c(C(=O)c2ccc3N(C(=O)Oc3c2)Cc2ccccc2)cccc1
• Title of publication: 3-Benzyl-6-(2-chlorobenzoyl)-1,3-benzoxazol-2(3<i>H</i>)-one
• Authors of publication: Takhirov, Yuldash R.; Dushamov, Dilshod A.; Turgunov, Kambarali K.; Mukhamedov, Nasirkhon S.; Shakhidoyatov, Khusniddin M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3203
• a: 13.391 ± 0.007 Å
• b: 7.317 ± 0.006 Å
• c: 18.611 ± 0.009 Å
• α: 90°
• β: 109.72 ± 0.04°
• γ: 90°
• Cell volume: 1716.6 ± 1.9 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1178
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1719
• Weighted residual factors for all reflections included in the refinement: 0.2051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes