Information card for entry 7153094

Structure parameters

• Formula: C21 H13 Cl I N O
• Calculated formula: C21 H13 Cl I N O
• SMILES: IC(=C1OC(=Nc2c1cccc2)c1ccc(Cl)cc1)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: 15.674 ± 0.0011 Å
• b: 8.2808 ± 0.0006 Å
• c: 28.5842 ± 0.0019 Å
• α: 90°
• β: 101.695 ± 0.001°
• γ: 90°
• Cell volume: 3633 ± 0.4 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No