Information card for entry 7153097

Structure parameters

• Formula: C20 H17 F3 I N O
• Calculated formula: C20 H17 F3 I N O
• SMILES: IC(=C1c2ccccc2N=C(O1)c1ccc(cc1)C(F)(F)F)CCCC
• Title of publication: A convenient method to construct (Z)-oxazines via 6-exo-dig iodocyclization and synthesis of indolin-3-one.
• Authors of publication: Vandavasi, Jaya Kishore; Kuo, Kung-Kai; Hu, Wan-Ping; Shen, Ho-Chanu; Lo, Wei-Sheng; Wang, Jeh-Jeng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 38
• Pages of publication: 6520 - 6525
• a: 5.356 ± 0.0002 Å
• b: 11.4646 ± 0.0007 Å
• c: 15.8424 ± 0.001 Å
• α: 107.043 ± 0.006°
• β: 96.345 ± 0.004°
• γ: 98.308 ± 0.004°
• Cell volume: 908.22 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0237
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.0486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No