Information card for entry 4032535

Structure parameters

• Formula: C17 H17 N3 O
• Calculated formula: C17 H17 N3 O
• SMILES: O1CCN(c2n3ccccc3nc2c2ccccc2)CC1
• Title of publication: (Diacetoxy)iodobenzene-Mediated Oxidative C-H Amination of Imidazopyridines at Ambient Temperature.
• Authors of publication: Mondal, Susmita; Samanta, Sadhanendu; Jana, Sourav; Hajra, Alakananda
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 8
• Pages of publication: 4504 - 4510
• a: 9.8883 ± 0.0007 Å
• b: 16.9433 ± 0.0011 Å
• c: 17.7267 ± 0.0012 Å
• α: 89.88 ± 0.004°
• β: 76.345 ± 0.004°
• γ: 89.937 ± 0.004°
• Cell volume: 2886 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1948
• Residual factor for significantly intense reflections: 0.091
• Weighted residual factors for significantly intense reflections: 0.2099
• Weighted residual factors for all reflections included in the refinement: 0.2778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No