Information card for entry 7212363

Structure parameters

• Formula: C15 H17 N O6
• Calculated formula: C15 H17 N O6
• SMILES: O1N=C2[C@@H]([C@@H]1COC(=O)C)COc1c(OC)c(OC)ccc21.O1N=C2[C@H]([C@H]1COC(=O)C)COc1c(OC)c(OC)ccc21
• Title of publication: ‘On-water’ synthesis of chromeno-isoxazoles mediated by [hydroxy(tosyloxy)iodo]benzene (HTIB)
• Authors of publication: Raihan, Mustafa J.; Kavala, Veerababurao; Kuo, Chun-Wei; Raju, B. Rama; Yao, Ching-Fa
• Journal of publication: Green Chemistry
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 1090
• a: 7.1337 ± 0.0002 Å
• b: 26.8903 ± 0.0009 Å
• c: 7.6505 ± 0.0003 Å
• α: 90°
• β: 90.614 ± 0.001°
• γ: 90°
• Cell volume: 1467.49 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0945
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1623
• Weighted residual factors for all reflections included in the refinement: 0.1833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No