Information card for entry 7246474

Structure parameters

• Formula: C10 H13 I N2 O
• Calculated formula: C10 H13 I N2 O
• SMILES: C[n+]1cccc2c1ccc(c2)N.[I-].O
• Title of publication: Ground-state intramolecular proton transfer inhibits the selective methylation on quinoline and pyridine derivatives.
• Authors of publication: Chanmungkalakul, Supphachok; Huang, Shiqing; Wu, Xia; Ang, Esther Cai Xia; Yang, Zi-Qi; Li, Yongxin; Yan, Xiaoyu; Tan, Choon-Hong; Tan, Davin; Liu, Xiaogang
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 15
• Pages of publication: 10599 - 10603
• a: 7.3757 ± 0.0006 Å
• b: 19.8901 ± 0.0017 Å
• c: 8.6493 ± 0.0007 Å
• α: 90°
• β: 114.402 ± 0.003°
• γ: 90°
• Cell volume: 1155.53 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0611
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No