Information card for entry 7154000

Structure parameters

• Formula: C19 H14 O3
• Calculated formula: C19 H14 O3
• SMILES: COC(=O)c1cc2ccccc2c(c1)C(=O)c1ccccc1
• 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: 8.3228 ± 0.0008 Å
• b: 8.8321 ± 0.0009 Å
• c: 10.8845 ± 0.0011 Å
• α: 86.924 ± 0.003°
• β: 69.716 ± 0.002°
• γ: 76.474 ± 0.003°
• Cell volume: 729.33 ± 0.13 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1588
• Weighted residual factors for all reflections included in the refinement: 0.1764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No