Information card for entry 7225757

Structure parameters

• Formula: C12 H5 I2 N O
• Calculated formula: C12 H5 I2 N O
• SMILES: c1(cccc2C(=O)c3c(ccnc3c12)I)I
• Title of publication: Functionalization of pyridyl ketones using deprotolithiation-in situ zincation
• Authors of publication: HEDIDI, Madani; Erb, William; LASSAGNE, Frederic; Halauko, Yury; Ivashkevich, Oleg A.; Matulis, Vadim E.; Roisnel, Thierry; Bentabed-Ababsa, Ghenia; Mongin, Florence
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 17.4324 ± 0.0015 Å
• b: 4.1685 ± 0.0004 Å
• c: 15.7648 ± 0.0016 Å
• α: 90°
• β: 95.635 ± 0.004°
• γ: 90°
• Cell volume: 1140.04 ± 0.19 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.0471
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No