Information card for entry 7225755

Structure parameters

• Formula: C12 H5 I2 N O2
• Calculated formula: C12 H5 I2 N O2
• SMILES: c1(cccc2c1oc1c(c2=O)c(ccn1)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: 4.3887 ± 0.0003 Å
• b: 23.7759 ± 0.0018 Å
• c: 11.1283 ± 0.0009 Å
• α: 90°
• β: 92.847 ± 0.003°
• γ: 90°
• Cell volume: 1159.75 ± 0.15 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: 0.0265
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections included in the refinement: 0.0514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.217
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No