Information card for entry 2213835

Structure parameters

• Chemical name: 3-(1,3-Benzoxazol-2-ylsulfanyl)-4<i>H</i>-chromen-4-one
• Formula: C16 H9 N O3 S
• Calculated formula: C16 H9 N O3 S
• SMILES: S(c1coc2c(cccc2)c1=O)c1oc2ccccc2n1
• Title of publication: 3-(1,3-Benzoxazol-2-ylsulfanyl)-4<i>H</i>-chromen-4-one
• Authors of publication: Wei Huang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2984 - o2984
• a: 13.3357 ± 0.001 Å
• b: 6.7749 ± 0.0005 Å
• c: 15.0185 ± 0.0011 Å
• α: 90°
• β: 107.417 ± 0.001°
• γ: 90°
• Cell volume: 1294.68 ± 0.17 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0811
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.1593
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes