Information card for entry 4036998

Structure parameters

• Formula: C17 H11 I N2 O
• Calculated formula: C17 H11 I N2 O
• SMILES: Ic1nn2c3c1cccc3C=C(C2c1ccccc1)C=O
• Title of publication: Asymmetric Synthesis of Fused Polycyclic Indazoles through Aminocatalyzed Aza-Michael Addition/Intramolecular Cyclization.
• Authors of publication: Giardinetti, Maxime; Marrot, Jérôme; Moreau, Xavier; Coeffard, Vincent; Greck, Christine
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 15
• Pages of publication: 6855 - 6861
• a: 21.1977 ± 0.0011 Å
• b: 8.1725 ± 0.0004 Å
• c: 18.3385 ± 0.0008 Å
• α: 90°
• β: 116.146 ± 0.002°
• γ: 90°
• Cell volume: 2851.8 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.203
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No