Information card for entry 7154001

Structure parameters

• Formula: C21 H19 N O3
• Calculated formula: C21 H19 N O3
• SMILES: c1(ccccc1)C#Cc1ccccc1/C=C(C(=O)OC)\CNC(=O)C
• 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: 9.5269 ± 0.0006 Å
• b: 10.7294 ± 0.0007 Å
• c: 17.4823 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1787 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No