Information card for entry 4026582

Structure parameters

• Formula: C16 H16 N4 O
• Calculated formula: C16 H16 N4 O
• SMILES: n12ccccc1nc(c2Nc1ncccc1)C(=O)C(C)C
• Title of publication: Reaction of β-Lactam Carbenes with 2-Pyridyl Isonitriles: A One-Pot Synthesis of 2-Carbonyl-3-(pyridylamino)imidazo[1,2-a]pyridines Useful as Fluorescent Probes for Mercury Ion
• Authors of publication: Na Shao; Guang-Xian Pang; Cai-Xia Yan; Gao-Feng Shi; Ying Cheng
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 7458 - 7465
• a: 8.41 ± 0.0017 Å
• b: 10.721 ± 0.002 Å
• c: 15.596 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1406.2 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No