Information card for entry 4025818

Structure parameters

• Formula: C19 H13 I N O2
• Calculated formula: C19 H13 I N O2
• SMILES: IC1=C(OC(OC)c2cc3c(nc12)cccc3)c1ccccc1
• Title of publication: Iodine-Mediated Solvent-Controlled Selective Electrophilic Cyclization and Oxidative Esterification ofo-Alkynyl Aldehydes: An Easy Access to Pyranoquinolines, Pyranoquinolinones, and Isocumarins
• Authors of publication: Akhilesh K. Verma; Vineeta Rustagi; Trapti Aggarwal; Amit P. Singh
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 7691 - 7703
• a: 7.8585 ± 0.0014 Å
• b: 10.2138 ± 0.0015 Å
• c: 10.977 ± 0.0017 Å
• α: 81.589 ± 0.013°
• β: 69.608 ± 0.015°
• γ: 80.851 ± 0.014°
• Cell volume: 811.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No