Information card for entry 1540574

Structure parameters

• Formula: C15 H11 N O3
• Calculated formula: C15 H11 N O3
• SMILES: O1C(=Cc2ccccc2C1)c1ccc(N(=O)=O)cc1
• Title of publication: Synthesis of Functionalized 1H-Isochromene Derivatives via a Au-Catalyzed Domino Cycloisomerization/Reduction Approach.
• Authors of publication: Tomás-Mendivil, Eder; Starck, Jérôme; Ortuno, Jean-Claude; Michelet, Véronique
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 24
• Pages of publication: 6126 - 6129
• a: 12.134 ± 0.0003 Å
• b: 7.418 ± 0.0002 Å
• c: 26.1516 ± 0.0007 Å
• α: 90°
• β: 91.845 ± 0.001°
• γ: 90°
• Cell volume: 2352.69 ± 0.11 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.1566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No