Information card for entry 2203229

Structure parameters

• Chemical name: 5-chloro-6-(2-fluorobenzoyl)-1,3-benzoxazol-2(3H)-one
• Formula: C14 H7 Cl F N O3
• Calculated formula: C14 H7 Cl F N O3
• SMILES: Clc1cc2NC(=O)Oc2cc1C(=O)c1ccccc1F
• Title of publication: 5-Chloro-6-(2-fluorobenzoyl)-1,3-benzoxazol-2(3<i>H</i>)-one
• Authors of publication: Abdullah Aydın; Tijen Önkol; Mehmet Akkurt; Orhan Büyükgüngör; Serdar Ünlü
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: o244 - o245
• a: 7.723 ± 0.007 Å
• b: 14.255 ± 0.001 Å
• c: 22.53 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2480 ± 2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 0.858
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No