Information card for entry 2237620

Structure parameters

• Common name: 5-iodo-3-phenylbenzo[c]isoxazole
• Chemical name: 5-Iodo-3-phenyl-2,1-benzoxazole
• Formula: C13 H8 I N O
• Calculated formula: C13 H8 I N O
• SMILES: Ic1ccc2noc(c2c1)c1ccccc1
• Title of publication: 5-Iodo-3-phenyl-2,1-benzoxazole
• Authors of publication: Teslenko, Yuriy; Matiychuk, Vasyl S.; Kinzhybalo, Vasyl; Lis, Tadeusz; Obushak, Mykola D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o508
• a: 5.381 ± 0.003 Å
• b: 15.225 ± 0.007 Å
• c: 13.749 ± 0.007 Å
• α: 90°
• β: 94.92 ± 0.03°
• γ: 90°
• Cell volume: 1122.2 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes