Information card for entry 7153096

Structure parameters

• Formula: C19 H17 I N2 O3
• Calculated formula: C19 H17 I N2 O3
• SMILES: IC(=C1OC(=Nc2c1cccc2)c1ccc(N(=O)=O)cc1)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: 6.8137 ± 0.0003 Å
• b: 10.3948 ± 0.0005 Å
• c: 24.8522 ± 0.0012 Å
• α: 90°
• β: 96.933 ± 0.004°
• γ: 90°
• Cell volume: 1747.34 ± 0.14 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0732
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1984
• Weighted residual factors for all reflections included in the refinement: 0.1996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.288
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No