Information card for entry 7153093

Structure parameters

• Formula: C21 H14 I N O
• Calculated formula: C21 H14 I N O
• SMILES: IC(=C1c2c(N=C(O1)c1ccccc1)cccc2)c1ccccc1
• 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: 8.6456 ± 0.0003 Å
• b: 20.4565 ± 0.0005 Å
• c: 9.964 ± 0.0003 Å
• α: 90°
• β: 105.672 ± 0.004°
• γ: 90°
• Cell volume: 1696.71 ± 0.09 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• 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: 0.0524
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No