Information card for entry 7154002

Structure parameters

• Formula: C19 H16 I N O6
• Calculated formula: C19 H14 I N O6
• SMILES: C(=C1\c2ccc(cc2[C@H](C(=C)C(=O)OC)O1)N(=O)=O)(c1ccccc1)\I.O
• Title of publication: Molecular iodine-mediated reaction of 2-(2-phenylethynyl)-Morita-Baylis-Hillman adducts: an easy route to naphthyl ketones and iodo-substituted isochromenes.
• Authors of publication: Janreddy, Donala; Kavala, Veerababurao; Kotipalli, Trimurtulu; Rajawinslin, R. R.; Kuo, Chun-Wei; Huang, Wen-Chang; Yao, Ching-Fa
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 41
• Pages of publication: 8247 - 8256
• a: 5.8687 ± 0.0003 Å
• b: 10.7289 ± 0.0006 Å
• c: 27.8199 ± 0.0012 Å
• α: 90°
• β: 95.947 ± 0.003°
• γ: 90°
• Cell volume: 1742.24 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1246
• Residual factor for significantly intense reflections: 0.1087
• Weighted residual factors for significantly intense reflections: 0.3129
• Weighted residual factors for all reflections included in the refinement: 0.329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No