Information card for entry 2020282

Structure parameters

• Chemical name: (5-Chloro-2-hydroxyphenyl)(3-methylisoxazolo[5,4-<i>b</i>]pyridin-5-yl)methanone
• Formula: C14 H9 Cl N2 O3
• Calculated formula: C14 H9 Cl N2 O3
• SMILES: c1(ccc(cc1C(=O)c1cnc2c(c1)c(C)no2)Cl)O
• Title of publication: Crystal structure of (5-chloro-2-hydroxyphenyl)(3-methylisoxazolo[5,4-b]pyridin-5-yl)methanone
• Authors of publication: Raja, Rajamani; Poomathi, Nataraj; Perumal, Paramasivam T.; SubbiahPandi, A.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 11
• Pages of publication: o875
• a: 11.0317 ± 0.001 Å
• b: 11.8701 ± 0.001 Å
• c: 11.122 ± 0.0009 Å
• α: 90°
• β: 118.675 ± 0.002°
• γ: 90°
• Cell volume: 1277.78 ± 0.19 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: 0.0669
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes