Information card for entry 7154003

Structure parameters

• Formula: C19 H15 I O2
• Calculated formula: C19 H15 I O2
• SMILES: C(C(=C\c1ccccc1C#Cc1ccccc1)/C(=O)OC)I
• 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: 8.2342 ± 0.0002 Å
• b: 37.9905 ± 0.0008 Å
• c: 10.4703 ± 0.0002 Å
• α: 90°
• β: 90.591 ± 0.001°
• γ: 90°
• Cell volume: 3275.16 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.0342
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.321
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No