Information card for entry 7212364

Structure parameters

• Formula: C13 H13 N O2
• Calculated formula: C13 H13 N O2
• SMILES: O1N=C2c3ccccc3O[C@H]3[C@@H]2[C@@H]1CCC3.O1N=C2c3ccccc3O[C@@H]3[C@H]2[C@H]1CCC3
• 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: 9.1168 ± 0.0003 Å
• b: 13.8294 ± 0.0004 Å
• c: 17.2443 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2174.16 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.1157
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No